4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C23H28ClFN2O2S — CID 100690465

IUPAC4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClFN2O2S/c1-16(2)26-23(29)17(3)27(15-18-6-10-20(25)11-7-18)22(28)5-4-14-30-21-12-8-19(24)9-13-21/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyIJBUYLXKBRLJIP-KRWDZBQOSA-N
MW451.01 g/mol
LogP5.29
Rot. Bonds10

About 4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100690465) has the molecular formula C23H28ClFN2O2S and a molecular weight of 451.01 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID100690465
Molecular FormulaC23H28ClFN2O2S
Molecular Weight451.01 g/mol
Exact Mass450.15
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClFN2O2S/c1-16(2)26-23(29)17(3)27(15-18-6-10-20(25)11-7-18)22(28)5-4-14-30-21-12-8-19(24)9-13-21/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyIJBUYLXKBRLJIP-KRWDZBQOSA-N
XLogP5.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.29
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

2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676572
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132677022
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 100522913
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 100623031
4-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132676345
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132615896
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 100559319
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516300
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132667059
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100565034
2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132711535
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572113

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100690465) is 4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is IJBUYLXKBRLJIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28ClFN2O2S/c1-16(2)26-23(29)17(3)27(15-18-6-10-20(25)11-7-18)22(28)5-4-14-30-21-12-8-19(24)9-13-21/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 451.01 g/mol, XLogP of 5.29, 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-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100690465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).