Name: Name:2-hydroxy-5-[2-[4-[(3-methylpyridin-2-yl)sulfamoyl]phenyl]ethynyl]benzoic acid
Brand: Angene
SKU: AG00B3H3
Rating: 90 (10 reviews)

2-hydroxy-5-[2-[4-[(3-methylpyridin-2-yl)sulfamoyl]phenyl]ethynyl]benzoic acid

CAS No.:

149556-49-0

Catalog Number:

AG00B3H3

Molecular Formula:

C21H16N2O5S

Molecular Weight:

408.4271

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Purity

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Product Description

Catalog Number:

AG00B3H3

Chemical Name:

2-hydroxy-5-[2-[4-[(3-methylpyridin-2-yl)sulfamoyl]phenyl]ethynyl]benzoic acid

CAS Number:

149556-49-0

Molecular Formula:

C21H16N2O5S

Molecular Weight:

408.4271

MDL Number:

MFCD00867572

IUPAC Name:

2-hydroxy-5-[2-[4-[(3-methylpyridin-2-yl)sulfamoyl]phenyl]ethynyl]benzoic acid

InChI:

InChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26)

InChI Key:

WJLQPSZXCOYTHS-UHFFFAOYSA-N

SMILES:

Cc1cccnc1NS(=O)(=O)c1ccc(cc1)C#Cc1ccc(c(c1)C(=O)O)O

UNII:

I5MPG6F043

Properties

Complexity:

742

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

408.078g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

408.428g/mol

Monoisotopic Mass:

408.078g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

125A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.8

Literature

Title	Journal
Inhibition of xc⁻ transporter-mediated cystine uptake by sulfasalazine analogs.	Bioorganic & medicinal chemistry letters 20111015
Extrapolation of human pharmacokinetic parameters from rat, dog, and monkey data: Molecular properties associated with extrapolative success or failure.	Journal of pharmaceutical sciences 20050701