2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C27H29ClN2O2S — CID 132616909

IUPAC2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O2S/c1-20-8-10-22(11-9-20)19-30(25(27(32)29-2)18-21-6-4-3-5-7-21)26(31)16-17-33-24-14-12-23(28)13-15-24/h3-15,25H,16-19H2,1-2H3,(H,29,32)
InChIKeyPEHSTGFHOLYONJ-UHFFFAOYSA-N
MW481.06 g/mol
LogP5.52
Rot. Bonds10

About 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132616909) has the molecular formula C27H29ClN2O2S and a molecular weight of 481.06 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132616909
Molecular FormulaC27H29ClN2O2S
Molecular Weight481.06 g/mol
Exact Mass480.16
IUPAC Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O2S/c1-20-8-10-22(11-9-20)19-30(25(27(32)29-2)18-21-6-4-3-5-7-21)26(31)16-17-33-24-14-12-23(28)13-15-24/h3-15,25H,16-19H2,1-2H3,(H,29,32)
InChIKeyPEHSTGFHOLYONJ-UHFFFAOYSA-N
XLogP5.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100709130
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132617396
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100664643
(2R)-N-methyl-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100674634
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide
CID 132619582
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100598984
(2R)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737183
N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133227759
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132619577
2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 132655657
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 100561658
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-methylbutanamide
CID 132665996

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132616909) is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is PEHSTGFHOLYONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2S/c1-20-8-10-22(11-9-20)19-30(25(27(32)29-2)18-21-6-4-3-5-7-21)26(31)16-17-33-24-14-12-23(28)13-15-24/h3-15,25H,16-19H2,1-2H3,(H,29,32).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 481.06 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132616909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).