4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid

C12H16ClNO4S — CID 79586212

IUPAC4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H16ClNO4S/c1-8(6-13)7-19(17,18)14-11-4-3-10(12(15)16)5-9(11)2/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyXHNKPFMKYVFTBH-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.31
Rot. Bonds6

About 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid

4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid (PubChem CID 79586212) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
PubChem CID79586212
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H16ClNO4S/c1-8(6-13)7-19(17,18)14-11-4-3-10(12(15)16)5-9(11)2/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyXHNKPFMKYVFTBH-UHFFFAOYSA-N
XLogP2.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-2-methylpropyl)sulfonylamino]-N-ethyl-3-methylbenzamide
CID 79557547
N-[4-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylphenyl]acetamide
CID 79585225
2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
CID 79585334
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide
CID 79585941
4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
CID 64987418
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide
CID 79583591
N-(5-bromo-2-methylphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79585550
methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate
CID 79585945
3-chloro-N-(2,5-dichloro-4-methylphenyl)-2-methylpropane-1-sulfonamide
CID 113445957
4-(chloromethylsulfonylamino)-3-methylbenzamide
CID 63666829

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid (CID 79586212) is 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NS(=O)(=O)CC(C)CCl.
What is the InChIKey of 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid?
The InChIKey is XHNKPFMKYVFTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8(6-13)7-19(17,18)14-11-4-3-10(12(15)16)5-9(11)2/h3-5,8,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid?
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 79586212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).