2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide

C17H17F3N2OS — CID 18894310

IUPAC2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2OS/c1-2-15(24-14-8-4-6-12(21)10-14)16(23)22-13-7-3-5-11(9-13)17(18,19)20/h3-10,15H,2,21H2,1H3,(H,22,23)
InChIKeyYPGMZEZAAFUPCG-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.80
Rot. Bonds5

About 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide

2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 18894310) has the molecular formula C17H17F3N2OS and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID18894310
Molecular FormulaC17H17F3N2OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2OS/c1-2-15(24-14-8-4-6-12(21)10-14)16(23)22-13-7-3-5-11(9-13)17(18,19)20/h3-10,15H,2,21H2,1H3,(H,22,23)
InChIKeyYPGMZEZAAFUPCG-UHFFFAOYSA-N
XLogP4.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904532
2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
CID 18894354
2-(3-aminophenyl)sulfanyl-N-(4-methoxyphenyl)butanamide
CID 18894350
2-(3-aminophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 18894352
2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide
CID 18894361
2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310637
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903118
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 18894694
(2R)-2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 92701625

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide (CID 18894310) is 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide is CCC(Sc1cccc(N)c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is YPGMZEZAAFUPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2OS/c1-2-15(24-14-8-4-6-12(21)10-14)16(23)22-13-7-3-5-11(9-13)17(18,19)20/h3-10,15H,2,21H2,1H3,(H,22,23).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide?
2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 354.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 18894310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).