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

C25H33ClN2O2S — CID 132719833

IUPAC2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-4-23(25(30)27-19(2)3)28(17-16-20-9-6-5-7-10-20)24(29)11-8-18-31-22-14-12-21(26)13-15-22/h5-7,9-10,12-15,19,23H,4,8,11,16-18H2,1-3H3,(H,27,30)
InChIKeyXWDBJHIRFUZFFS-UHFFFAOYSA-N
MW461.07 g/mol
LogP5.59
Rot. Bonds12

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

2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132719833) has the molecular formula C25H33ClN2O2S and a molecular weight of 461.07 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
PubChem CID132719833
Molecular FormulaC25H33ClN2O2S
Molecular Weight461.07 g/mol
Exact Mass460.20
IUPAC Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O2S/c1-4-23(25(30)27-19(2)3)28(17-16-20-9-6-5-7-10-20)24(29)11-8-18-31-22-14-12-21(26)13-15-22/h5-7,9-10,12-15,19,23H,4,8,11,16-18H2,1-3H3,(H,27,30)
InChIKeyXWDBJHIRFUZFFS-UHFFFAOYSA-N
XLogP5.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.07
LogP ≤ 55.59
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

(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515041
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637591
2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132710578
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132617687
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676572
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-methylbutanamide
CID 132665996
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132724120
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 100522913
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132719833) is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is XWDBJHIRFUZFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2S/c1-4-23(25(30)27-19(2)3)28(17-16-20-9-6-5-7-10-20)24(29)11-8-18-31-22-14-12-21(26)13-15-22/h5-7,9-10,12-15,19,23H,4,8,11,16-18H2,1-3H3,(H,27,30).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 461.07 g/mol, XLogP of 5.59, 12 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-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132719833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).