3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid

C13H18ClNO4S — CID 82883566

IUPAC3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
SMILESCCCCN(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C13H18ClNO4S/c1-4-5-6-15(3)20(18,19)12-8-10(14)7-11(9(12)2)13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyIKBHVLSOPLXLBA-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.77
Rot. Bonds6

About 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid

3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid (PubChem CID 82883566) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
PubChem CID82883566
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
SMILESCCCCN(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C13H18ClNO4S/c1-4-5-6-15(3)20(18,19)12-8-10(14)7-11(9(12)2)13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyIKBHVLSOPLXLBA-UHFFFAOYSA-N
XLogP2.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82875153
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 82875154
N-butyl-5-chloro-N,2-dimethyl-3-sulfamoylbenzamide
CID 82890834
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142
3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82874481
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid
CID 100688470
2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985502
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
5-chloro-3-[ethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43510560
5-chloro-2-fluoro-3-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951467
N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 78786983

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid?
The IUPAC name of 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid (CID 82883566) is 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid.
What is the SMILES notation for 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid?
The canonical SMILES for 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid is CCCCN(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C.
What is the InChIKey of 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid?
The InChIKey is IKBHVLSOPLXLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-4-5-6-15(3)20(18,19)12-8-10(14)7-11(9(12)2)13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid?
3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid has a molecular weight of 319.81 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid is sourced from PubChem (CID 82883566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).