2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C24H30ClFN2O2S — CID 132676572

IUPAC2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClFN2O2S/c1-4-22(24(30)27-17(2)3)28(16-18-7-11-20(26)12-8-18)23(29)6-5-15-31-21-13-9-19(25)10-14-21/h7-14,17,22H,4-6,15-16H2,1-3H3,(H,27,30)
InChIKeySZIDDSLOASSZKA-UHFFFAOYSA-N
MW465.03 g/mol
LogP5.68
Rot. Bonds11

About 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132676572) has the molecular formula C24H30ClFN2O2S and a molecular weight of 465.03 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132676572
Molecular FormulaC24H30ClFN2O2S
Molecular Weight465.03 g/mol
Exact Mass464.17
IUPAC Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClFN2O2S/c1-4-22(24(30)27-17(2)3)28(16-18-7-11-20(26)12-8-18)23(29)6-5-15-31-21-13-9-19(25)10-14-21/h7-14,17,22H,4-6,15-16H2,1-3H3,(H,27,30)
InChIKeySZIDDSLOASSZKA-UHFFFAOYSA-N
XLogP5.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.03
LogP ≤ 55.68
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

4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100690465
N-butan-2-yl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132723686
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132724120
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100709385
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713138
2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132719833
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100709260
N-butan-2-yl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132719867
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-methylbutanamide
CID 132665996
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100678202

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132676572) is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is SZIDDSLOASSZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O2S/c1-4-22(24(30)27-17(2)3)28(16-18-7-11-20(26)12-8-18)23(29)6-5-15-31-21-13-9-19(25)10-14-21/h7-14,17,22H,4-6,15-16H2,1-3H3,(H,27,30).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 465.03 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132676572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).