2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid

C13H18ClNO4S — CID 107090039

IUPAC2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
SMILESCN(CC(C)(C)C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)8-15(4)20(18,19)9-5-6-10(12(16)17)11(14)7-9/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyXPFKNRAFRBJYOY-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.70
Rot. Bonds4

About 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid

2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid (PubChem CID 107090039) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
PubChem CID107090039
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
SMILESCN(CC(C)(C)C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)8-15(4)20(18,19)9-5-6-10(12(16)17)11(14)7-9/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyXPFKNRAFRBJYOY-UHFFFAOYSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090736
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 107089967
2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
CID 107090182
2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654967
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576117
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920164
2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid
CID 166289175
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 115330222
4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-2-chlorobenzoic acid
CID 107089932

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid (CID 107090039) is 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid is CN(CC(C)(C)C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid?
The InChIKey is XPFKNRAFRBJYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-13(2,3)8-15(4)20(18,19)9-5-6-10(12(16)17)11(14)7-9/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid?
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid has a molecular weight of 319.81 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 107090039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).