4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid

C13H13ClN2O4S — CID 106415051

IUPAC4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid
SMILESCn1cccc1CNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-16-6-2-3-10(16)8-15-21(19,20)12-7-9(13(17)18)4-5-11(12)14/h2-7,15H,8H2,1H3,(H,17,18)
InChIKeyAXLJEMYKFFYOFV-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.86
Rot. Bonds5

About 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid

4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid (PubChem CID 106415051) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid
PubChem CID106415051
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid
SMILESCn1cccc1CNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-16-6-2-3-10(16)8-15-21(19,20)12-7-9(13(17)18)4-5-11(12)14/h2-7,15H,8H2,1H3,(H,17,18)
InChIKeyAXLJEMYKFFYOFV-UHFFFAOYSA-N
XLogP1.86
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(1-methylpyrrol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106415067
3-bromo-4-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 106546394
4-acetyl-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 103710698
4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214151
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
CID 2411456
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61282376
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
2-bromo-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 113245563
4-chloro-3-[(2-methyl-2-morpholin-4-ylpropyl)sulfamoyl]benzoic acid
CID 45412722
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-chlorobenzoic acid
CID 106168195

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid (CID 106415051) is 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid is Cn1cccc1CNS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid?
The InChIKey is AXLJEMYKFFYOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-16-6-2-3-10(16)8-15-21(19,20)12-7-9(13(17)18)4-5-11(12)14/h2-7,15H,8H2,1H3,(H,17,18).
What are the key properties of 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid?
4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid has a molecular weight of 328.78 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-methylpyrrol-2-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 106415051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).