(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide

C13H13F3N2O3S — CID 94188912

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3S/c1-3-8(2)12(19)18-22(20,21)10-5-4-9(7-17)11(6-10)13(14,15)16/h4-6,8H,3H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyKOXNXBJZNBJVES-QMMMGPOBSA-N
MW334.32 g/mol
LogP2.43
Rot. Bonds4

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide (PubChem CID 94188912) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
PubChem CID94188912
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3S/c1-3-8(2)12(19)18-22(20,21)10-5-4-9(7-17)11(6-10)13(14,15)16/h4-6,8H,3H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyKOXNXBJZNBJVES-QMMMGPOBSA-N
XLogP2.43
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 166189234
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-5-methyloxolane-2-carboxamide
CID 91644693
N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119973335
4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide
CID 55757869
(2R)-N-(3-chloro-4-cyanophenyl)sulfonyl-4-methoxy-2-methylbutanamide
CID 96563455
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 155549420
N-(4-aminophenyl)sulfonyl-2-methylbutanamide
CID 166288677
(2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide
CID 98771742
2-ethyl-4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 167867168

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide (CID 94188912) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide is CC[C@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide?
The InChIKey is KOXNXBJZNBJVES-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-3-8(2)12(19)18-22(20,21)10-5-4-9(7-17)11(6-10)13(14,15)16/h4-6,8H,3H2,1-2H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide has a molecular weight of 334.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide is sourced from PubChem (CID 94188912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).