2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

C12H15ClFNO4S — CID 43468111

IUPAC2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-12(2,3)10(11(16)17)15-20(18,19)8-6-4-5-7(13)9(8)14/h4-6,10,15H,1-3H3,(H,16,17)
InChIKeyLLZHTJATCIGDGB-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.26
Rot. Bonds4

About 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 43468111) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID43468111
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-12(2,3)10(11(16)17)15-20(18,19)8-6-4-5-7(13)9(8)14/h4-6,10,15H,1-3H3,(H,16,17)
InChIKeyLLZHTJATCIGDGB-UHFFFAOYSA-N
XLogP2.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-chloro-2-fluorophenyl)sulfonylamino]propanoic acid
CID 54991248
(2R)-2-[(2,6-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927101
(2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61142213
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926381
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
3-chloro-2-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837095
(2R)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927583
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898
N-(1-amino-4-methylpentan-2-yl)-3-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119983149
ethyl N-[(3-chloro-2-fluorophenyl)sulfonylamino]carbamate
CID 47309506

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 43468111) is 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NS(=O)(=O)c1cccc(Cl)c1F)C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is LLZHTJATCIGDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-12(2,3)10(11(16)17)15-20(18,19)8-6-4-5-7(13)9(8)14/h4-6,10,15H,1-3H3,(H,16,17).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 323.77 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43468111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).