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

C21H23F3N2O2S — CID 18901651

IUPAC2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O2S/c1-3-8-19(27)25-14-9-7-10-15(13-14)29-18(4-2)20(28)26-17-12-6-5-11-16(17)21(22,23)24/h5-7,9-13,18H,3-4,8H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYIDDRCGNICETBV-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.95
Rot. Bonds8

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

2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 18901651) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID18901651
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O2S/c1-3-8-19(27)25-14-9-7-10-15(13-14)29-18(4-2)20(28)26-17-12-6-5-11-16(17)21(22,23)24/h5-7,9-13,18H,3-4,8H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYIDDRCGNICETBV-UHFFFAOYSA-N
XLogP5.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18905971
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18901579
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903134
N-naphthalen-1-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906005
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903118
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
CID 18905709
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
2-(4-chlorophenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 43876067
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 18901711

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 18901651) is 2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide is CCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is YIDDRCGNICETBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-3-8-19(27)25-14-9-7-10-15(13-14)29-18(4-2)20(28)26-17-12-6-5-11-16(17)21(22,23)24/h5-7,9-13,18H,3-4,8H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 424.49 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 18901651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).