(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide

C16H17F3N2O3S3 — CID 92656215

IUPAC(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCSCC[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O3S3/c1-25-9-7-13(21-27(23,24)14-6-3-8-26-14)15(22)20-12-5-2-4-11(10-12)16(17,18)19/h2-6,8,10,13,21H,7,9H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyGSBCLAOYWZBFQU-ZDUSSCGKSA-N
MW438.52 g/mol
LogP3.81
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide

(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 92656215) has the molecular formula C16H17F3N2O3S3 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID92656215
Molecular FormulaC16H17F3N2O3S3
Molecular Weight438.52 g/mol
Exact Mass438.04
IUPAC Name(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCSCC[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O3S3/c1-25-9-7-13(21-27(23,24)14-6-3-8-26-14)15(22)20-12-5-2-4-11(10-12)16(17,18)19/h2-6,8,10,13,21H,7,9H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyGSBCLAOYWZBFQU-ZDUSSCGKSA-N
XLogP3.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15989595
(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 94820278
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
N-(3-chloro-2-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22430597
N-(2-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 126458163
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2022284
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
N-(3-chlorophenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 15995135
methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate
CID 55962404
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55340951

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide (CID 92656215) is (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide is CSCC[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is GSBCLAOYWZBFQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17F3N2O3S3/c1-25-9-7-13(21-27(23,24)14-6-3-8-26-14)15(22)20-12-5-2-4-11(10-12)16(17,18)19/h2-6,8,10,13,21H,7,9H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide?
(2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 438.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 92656215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).