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

C22H27ClN2O2S — CID 132665951

IUPAC2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-4-24-22(27)17(3)25(15-18-8-6-5-7-16(18)2)21(26)13-14-28-20-11-9-19(23)10-12-20/h5-12,17H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyWSFNLGBNGSZFGN-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.68
Rot. Bonds9

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

2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132665951) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132665951
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-4-24-22(27)17(3)25(15-18-8-6-5-7-16(18)2)21(26)13-14-28-20-11-9-19(23)10-12-20/h5-12,17H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyWSFNLGBNGSZFGN-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

2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132665972
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132943824
2-[(2-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylpropanamide
CID 132660980
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-methylphenyl)methyl]butanamide
CID 100531529
N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
CID 132721724
(2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100568540
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132721684
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100524709
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719447
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132617292
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
CID 132675315
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100648150

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide (CID 132665951) is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is WSFNLGBNGSZFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-4-24-22(27)17(3)25(15-18-8-6-5-7-16(18)2)21(26)13-14-28-20-11-9-19(23)10-12-20/h5-12,17H,4,13-15H2,1-3H3,(H,24,27).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide?
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]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-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132665951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).