2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid

C13H18ClNO4S — CID 60951203

IUPAC2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H18ClNO4S/c1-9(2)6-7-15(3)20(18,19)10-4-5-12(14)11(8-10)13(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyGUXBIUHEUBRKFS-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.70
Rot. Bonds6

About 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid

2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid (PubChem CID 60951203) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
PubChem CID60951203
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H18ClNO4S/c1-9(2)6-7-15(3)20(18,19)10-4-5-12(14)11(8-10)13(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyGUXBIUHEUBRKFS-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
2-bromo-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271847
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062
3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 107091383
2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid
CID 70536672
5-chloro-2-fluoro-3-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951467
2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-[methyl(phenyl)sulfamoyl]benzamide
CID 78888779
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305
2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
CID 107090182
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid (CID 60951203) is 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid is CC(C)CCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The InChIKey is GUXBIUHEUBRKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9(2)6-7-15(3)20(18,19)10-4-5-12(14)11(8-10)13(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid has a molecular weight of 319.81 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 60951203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).