(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid

C13H17ClFNO4S — CID 166259120

IUPAC(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C13H17ClFNO4S/c1-13(2,3)11(7-12(17)18)16-21(19,20)10-6-8(15)4-5-9(10)14/h4-6,11,16H,7H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyKEPYBCVYHHVBHA-LLVKDONJSA-N
MW337.80 g/mol
LogP2.65
Rot. Bonds5

About (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid

(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid (PubChem CID 166259120) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid
PubChem CID166259120
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C13H17ClFNO4S/c1-13(2,3)11(7-12(17)18)16-21(19,20)10-6-8(15)4-5-9(10)14/h4-6,11,16H,7H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyKEPYBCVYHHVBHA-LLVKDONJSA-N
XLogP2.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]propanoic acid
CID 103862701
2-[(2-chloro-5-fluorophenyl)sulfonylamino]pentanoic acid
CID 104739176
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 114517798
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
2-chloro-5-fluoro-N-(4-hydroxypentan-2-yl)benzenesulfonamide
CID 113381999
N-(1-bromopropan-2-yl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400691
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43240869
N-(4-bromo-3-methylbutan-2-yl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400734
1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea
CID 90007961
2-[[2-[(2-chloro-5-fluorophenyl)sulfonylamino]acetyl]amino]acetic acid
CID 115610703
3-[(3-fluoro-2-pyridinyl)sulfonylamino]-4,4-dimethylpentanoic acid
CID 103298907

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid (CID 166259120) is (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)NS(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid?
The InChIKey is KEPYBCVYHHVBHA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-13(2,3)11(7-12(17)18)16-21(19,20)10-6-8(15)4-5-9(10)14/h4-6,11,16H,7H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid?
(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid has a molecular weight of 337.80 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 166259120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).