4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

C25H30ClFN2O2S — CID 133198777

IUPAC4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN2O2S/c1-18(25(31)28-21-8-3-4-9-21)29(17-19-7-2-5-10-23(19)27)24(30)11-6-16-32-22-14-12-20(26)13-15-22/h2,5,7,10,12-15,18,21H,3-4,6,8-9,11,16-17H2,1H3,(H,28,31)
InChIKeyKPVJZMIFQGTAMR-UHFFFAOYSA-N
MW477.05 g/mol
LogP5.83
Rot. Bonds10

About 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 133198777) has the molecular formula C25H30ClFN2O2S and a molecular weight of 477.05 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID133198777
Molecular FormulaC25H30ClFN2O2S
Molecular Weight477.05 g/mol
Exact Mass476.17
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN2O2S/c1-18(25(31)28-21-8-3-4-9-21)29(17-19-7-2-5-10-23(19)27)24(30)11-6-16-32-22-14-12-20(26)13-15-22/h2,5,7,10,12-15,18,21H,3-4,6,8-9,11,16-17H2,1H3,(H,28,31)
InChIKeyKPVJZMIFQGTAMR-UHFFFAOYSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 133174656
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133252435
N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100553522
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132615896
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100557416
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 133198697
N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100564992
2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-cyclohexylpropanamide
CID 132618490
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719447
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892
N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133247768
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 133198748

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (CID 133198777) is 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is CC(C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is KPVJZMIFQGTAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O2S/c1-18(25(31)28-21-8-3-4-9-21)29(17-19-7-2-5-10-23(19)27)24(30)11-6-16-32-22-14-12-20(26)13-15-22/h2,5,7,10,12-15,18,21H,3-4,6,8-9,11,16-17H2,1H3,(H,28,31).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 477.05 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133198777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).