2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide

C22H27ClN2O2S — CID 132665991

IUPAC2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-4-20(22(27)24-16(2)3)25(14-17-8-6-5-7-9-17)21(26)15-28-19-12-10-18(23)11-13-19/h5-13,16,20H,4,14-15H2,1-3H3,(H,24,27)
InChIKeyHVCBDWYLMTZHLG-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.76
Rot. Bonds9

About 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide

2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132665991) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide
PubChem CID132665991
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-4-20(22(27)24-16(2)3)25(14-17-8-6-5-7-9-17)21(26)15-28-19-12-10-18(23)11-13-19/h5-13,16,20H,4,14-15H2,1-3H3,(H,24,27)
InChIKeyHVCBDWYLMTZHLG-UHFFFAOYSA-N
XLogP4.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide
CID 100727213
2-[benzyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132669802
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]butanamide
CID 100698809
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propan-2-ylbutanamide
CID 132944232
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132678078
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257281
N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 132712333
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100721086
2-[benzyl(propanoyl)amino]-N-propan-2-ylbutanamide
CID 132649938
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide
CID 132716049

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide (CID 132665991) is 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is HVCBDWYLMTZHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-4-20(22(27)24-16(2)3)25(14-17-8-6-5-7-9-17)21(26)15-28-19-12-10-18(23)11-13-19/h5-13,16,20H,4,14-15H2,1-3H3,(H,24,27).
What are the key properties of 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide?
2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 418.99 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132665991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).