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

C26H26Cl2N2O2S — CID 132619582

IUPAC2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C26H26Cl2N2O2S/c1-29-26(32)24(17-19-6-3-2-4-7-19)30(18-20-8-5-9-22(28)16-20)25(31)14-15-33-23-12-10-21(27)11-13-23/h2-13,16,24H,14-15,17-18H2,1H3,(H,29,32)
InChIKeyCTOMQHHKFFDTRN-UHFFFAOYSA-N
MW501.48 g/mol
LogP5.86
Rot. Bonds10

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

2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132619582) has the molecular formula C26H26Cl2N2O2S and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132619582
Molecular FormulaC26H26Cl2N2O2S
Molecular Weight501.48 g/mol
Exact Mass500.11
IUPAC Name2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C26H26Cl2N2O2S/c1-29-26(32)24(17-19-6-3-2-4-7-19)30(18-20-8-5-9-22(28)16-20)25(31)14-15-33-23-12-10-21(27)11-13-23/h2-13,16,24H,14-15,17-18H2,1H3,(H,29,32)
InChIKeyCTOMQHHKFFDTRN-UHFFFAOYSA-N
XLogP5.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621417
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700642
(2R)-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100709130
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616909
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100664643
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132617396
(2R)-N-methyl-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100674634
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132619577
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700604
2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132620764
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100705582

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide (CID 132619582) is 2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CTOMQHHKFFDTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2S/c1-29-26(32)24(17-19-6-3-2-4-7-19)30(18-20-8-5-9-22(28)16-20)25(31)14-15-33-23-12-10-21(27)11-13-23/h2-13,16,24H,14-15,17-18H2,1H3,(H,29,32).
What are the key properties of 2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide?
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 501.48 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132619582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).