3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid

C10H10ClNO6S — CID 2100657

IUPAC3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
SMILESO=C(O)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H10ClNO6S/c11-7-2-1-6(10(15)16)5-8(7)19(17,18)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16)
InChIKeyMNJAOXYIGRSHPQ-UHFFFAOYSA-N
MW307.71 g/mol
LogP0.79
Rot. Bonds6

About 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid

3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid (PubChem CID 2100657) has the molecular formula C10H10ClNO6S and a molecular weight of 307.71 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
PubChem CID2100657
Molecular FormulaC10H10ClNO6S
Molecular Weight307.71 g/mol
Exact Mass306.99
IUPAC Name3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
SMILESO=C(O)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H10ClNO6S/c11-7-2-1-6(10(15)16)5-8(7)19(17,18)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16)
InChIKeyMNJAOXYIGRSHPQ-UHFFFAOYSA-N
XLogP0.79
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
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4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
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4-chloro-3-[2-(pyridin-2-ylamino)ethylsulfamoyl]benzoic acid
CID 45335334
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-chlorobenzoic acid
CID 106168195
4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid
CID 110717619
4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid
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4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
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4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
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3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid?
The IUPAC name of 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid (CID 2100657) is 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid is O=C(O)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid?
The InChIKey is MNJAOXYIGRSHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO6S/c11-7-2-1-6(10(15)16)5-8(7)19(17,18)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid?
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid has a molecular weight of 307.71 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid is sourced from PubChem (CID 2100657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).