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

C22H27ClN2O2S — CID 132665972

IUPAC2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-4-24-22(27)17(3)25(15-18-7-5-6-8-20(18)23)21(26)13-14-28-19-11-9-16(2)10-12-19/h5-12,17H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyDVUUUATWWXFQBY-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.68
Rot. Bonds9

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

2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide (PubChem CID 132665972) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
PubChem CID132665972
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-4-24-22(27)17(3)25(15-18-7-5-6-8-20(18)23)21(26)13-14-28-19-11-9-16(2)10-12-19/h5-12,17H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyDVUUUATWWXFQBY-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
CID 100670247
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132665951
N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
CID 132721724
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132721684
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132943824
N-ethyl-2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 132658024
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
CID 132675315
2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-ethylpropanamide
CID 132662949
2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132725417
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100558400
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192355
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 100550406

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide (CID 132665972) is 2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide?
The InChIKey is DVUUUATWWXFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-4-24-22(27)17(3)25(15-18-7-5-6-8-20(18)23)21(26)13-14-28-19-11-9-16(2)10-12-19/h5-12,17H,4,13-15H2,1-3H3,(H,24,27).
What are the key properties of 2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide?
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide has a molecular weight of 418.99 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132665972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).