3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

C11H14ClNO6S — CID 66174031

IUPAC3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO6S/c1-11(16,10(14)15)6-13-20(17,18)7-3-4-9(19-2)8(12)5-7/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeyBSQKMJBKMUPSHK-UHFFFAOYSA-N
MW323.75 g/mol
LogP0.46
Rot. Bonds6

About 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66174031) has the molecular formula C11H14ClNO6S and a molecular weight of 323.75 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66174031
Molecular FormulaC11H14ClNO6S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO6S/c1-11(16,10(14)15)6-13-20(17,18)7-3-4-9(19-2)8(12)5-7/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeyBSQKMJBKMUPSHK-UHFFFAOYSA-N
XLogP0.46
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromo-3-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071466
3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 65113185
3-chloro-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzenesulfonamide
CID 103835335
3-chloro-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-4-methoxybenzenesulfonamide
CID 95983496
3-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-methoxybenzenesulfonamide
CID 90535542
3-chloro-N-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-4-methoxybenzenesulfonamide
CID 126852183
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79814367
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide
CID 103835507
4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 103153478
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813
3-chloro-4-(difluoromethoxy)-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65113256

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (CID 66174031) is 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is COc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is BSQKMJBKMUPSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6S/c1-11(16,10(14)15)6-13-20(17,18)7-3-4-9(19-2)8(12)5-7/h3-5,13,16H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 323.75 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66174031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).