2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C28H31ClN2O2S — CID 132618703

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C28H31ClN2O2S/c1-3-17-30-28(33)26(18-22-10-5-4-6-11-22)31(19-23-12-8-7-9-21(23)2)27(32)20-34-25-15-13-24(29)14-16-25/h4-16,26H,3,17-20H2,1-2H3,(H,30,33)
InChIKeyBWGSBCURMJMHKF-UHFFFAOYSA-N
MW495.09 g/mol
LogP5.91
Rot. Bonds11

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132618703) has the molecular formula C28H31ClN2O2S and a molecular weight of 495.09 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132618703
Molecular FormulaC28H31ClN2O2S
Molecular Weight495.09 g/mol
Exact Mass494.18
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C28H31ClN2O2S/c1-3-17-30-28(33)26(18-22-10-5-4-6-11-22)31(19-23-12-8-7-9-21(23)2)27(32)20-34-25-15-13-24(29)14-16-25/h4-16,26H,3,17-20H2,1-2H3,(H,30,33)
InChIKeyBWGSBCURMJMHKF-UHFFFAOYSA-N
XLogP5.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621402
(2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100585599
(2S)-N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642358
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617393
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132623502
(2S)-N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585741
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100616924
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742368
(2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100543431
2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 132614152
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207344
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745935

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132618703) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is BWGSBCURMJMHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2S/c1-3-17-30-28(33)26(18-22-10-5-4-6-11-22)31(19-23-12-8-7-9-21(23)2)27(32)20-34-25-15-13-24(29)14-16-25/h4-16,26H,3,17-20H2,1-2H3,(H,30,33).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 495.09 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132618703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).