3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid

C21H17ClN2O6S — CID 1356397

IUPAC3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C21H17ClN2O6S/c1-30-19-8-3-2-7-18(19)24-31(28,29)15-9-10-17(22)16(12-15)20(25)23-14-6-4-5-13(11-14)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27)
InChIKeyDJFCMFKBYJZNON-UHFFFAOYSA-N
MW460.90 g/mol
LogP4.10
Rot. Bonds7

About 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid

3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 1356397) has the molecular formula C21H17ClN2O6S and a molecular weight of 460.90 g/mol. Its IUPAC name is 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID1356397
Molecular FormulaC21H17ClN2O6S
Molecular Weight460.90 g/mol
Exact Mass460.05
IUPAC Name3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C21H17ClN2O6S/c1-30-19-8-3-2-7-18(19)24-31(28,29)15-9-10-17(22)16(12-15)20(25)23-14-6-4-5-13(11-14)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27)
InChIKeyDJFCMFKBYJZNON-UHFFFAOYSA-N
XLogP4.10
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 2332788
3-[[3-[(2-methoxyphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
CID 1081903
3-[(2-chloro-5-sulfamoylbenzoyl)amino]benzoic acid
CID 1144108
3-[[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]-N,N-dimethylbenzamide
CID 30379129
3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxy-N-phenylbenzamide
CID 18626240
4-[(2-methoxyphenyl)sulfamoyl]-N-(3-methylphenyl)benzamide
CID 26538003
1-(3-acetylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]urea
CID 1295236
3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1315383
2-chloro-N-[2-fluoro-4-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 18892974
N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26538254
2-methoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 39977662
N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-iodobenzamide
CID 3326698

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 1356397) is 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid is COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is DJFCMFKBYJZNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O6S/c1-30-19-8-3-2-7-18(19)24-31(28,29)15-9-10-17(22)16(12-15)20(25)23-14-6-4-5-13(11-14)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 460.90 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1356397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).