2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid

C13H16ClNO4S — CID 104656448

IUPAC2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid
SMILESCC(C1CC1)N(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-8(9-3-4-9)15(2)20(18,19)10-5-6-11(13(16)17)12(14)7-10/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyAXYWDIBGYDDVEK-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.46
Rot. Bonds5

About 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid

2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid (PubChem CID 104656448) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid
PubChem CID104656448
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid
SMILESCC(C1CC1)N(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-8(9-3-4-9)15(2)20(18,19)10-5-6-11(13(16)17)12(14)7-10/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyAXYWDIBGYDDVEK-UHFFFAOYSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(1-cyclopentylethylsulfamoyl)benzoic acid
CID 107090108
4-bromo-N-(1-cyclopropylethyl)-N,3-dimethylbenzenesulfonamide
CID 54920579
4-[1-cyclopropylethyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791377
4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid
CID 107089932
2-chloro-4-(1-cyclopropylpropan-2-ylsulfamoyl)benzoic acid
CID 107090100
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
1-cyclopropyl-4-[1-cyclopropylethyl(methyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 43644665
4-tert-butyl-N-(1-cyclopropylethyl)-N-methylbenzenesulfonamide
CID 134018131
2-chloro-4-cyclobutylsulfonylbenzoic acid
CID 146193870
4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187636
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid (CID 104656448) is 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid is CC(C1CC1)N(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid?
The InChIKey is AXYWDIBGYDDVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8(9-3-4-9)15(2)20(18,19)10-5-6-11(13(16)17)12(14)7-10/h5-9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid?
2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-cyclopropylethyl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104656448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).