2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid

C13H15ClF3NO4S — CID 3464013

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15ClF3NO4S/c1-7(2)5-11(12(19)20)18-23(21,22)8-3-4-10(14)9(6-8)13(15,16)17/h3-4,6-7,11,18H,5H2,1-2H3,(H,19,20)
InChIKeyMYXJXYANNGCHDR-UHFFFAOYSA-N
MW373.78 g/mol
LogP3.14
Rot. Bonds6

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid (PubChem CID 3464013) has the molecular formula C13H15ClF3NO4S and a molecular weight of 373.78 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
PubChem CID3464013
Molecular FormulaC13H15ClF3NO4S
Molecular Weight373.78 g/mol
Exact Mass373.04
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15ClF3NO4S/c1-7(2)5-11(12(19)20)18-23(21,22)8-3-4-10(14)9(6-8)13(15,16)17/h3-4,6-7,11,18H,5H2,1-2H3,(H,19,20)
InChIKeyMYXJXYANNGCHDR-UHFFFAOYSA-N
XLogP3.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxypropanoic acid
CID 80755920
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
[2-(2-methylpropylamino)-2-oxoethyl] 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42899436
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
4-chloro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 40811378

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid (CID 3464013) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid is CC(C)CC(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid?
The InChIKey is MYXJXYANNGCHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO4S/c1-7(2)5-11(12(19)20)18-23(21,22)8-3-4-10(14)9(6-8)13(15,16)17/h3-4,6-7,11,18H,5H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid has a molecular weight of 373.78 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 3464013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).