2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid

C11H14ClNO4S — CID 79585334

IUPAC2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
SMILESCC(CCl)CS(=O)(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-8(6-12)7-18(16,17)13-10-5-3-2-4-9(10)11(14)15/h2-5,8,13H,6-7H2,1H3,(H,14,15)
InChIKeyYOYPGAYXZOEUCB-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.00
Rot. Bonds6

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

2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid (PubChem CID 79585334) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
PubChem CID79585334
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
SMILESCC(CCl)CS(=O)(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-8(6-12)7-18(16,17)13-10-5-3-2-4-9(10)11(14)15/h2-5,8,13H,6-7H2,1H3,(H,14,15)
InChIKeyYOYPGAYXZOEUCB-UHFFFAOYSA-N
XLogP2.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.00
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

3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide
CID 79580372
methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate
CID 79585401
2-[2-[(3-chloro-2-methylpropyl)sulfonylamino]phenyl]-N-methylacetamide
CID 79585399
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
CID 79586212
2-(butan-2-ylsulfonylamino)benzoic acid
CID 70482313
methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate
CID 79585945
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
CID 107863620
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide
CID 79585941
4-chloro-2-[(3-chloro-2-methylpropyl)sulfonylamino]-N,N-dimethylbenzamide
CID 79556557
3-chloro-N-(4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585459
5-[(3-chloro-2-methylpropyl)sulfonylamino]-2,4-difluorobenzamide
CID 79585482
5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
CID 62999145

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid (CID 79585334) is 2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid is CC(CCl)CS(=O)(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid?
The InChIKey is YOYPGAYXZOEUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-8(6-12)7-18(16,17)13-10-5-3-2-4-9(10)11(14)15/h2-5,8,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid?
2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid has a molecular weight of 291.76 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 79585334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).