2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide

C21H24Cl2N2O2S — CID 132671892

IUPAC2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O2S/c1-3-19(21(27)24-2)25(12-15-4-8-17(22)9-5-15)20(26)14-28-13-16-6-10-18(23)11-7-16/h4-11,19H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyVJMDLBHHKDYUPE-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.78
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide

2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide (PubChem CID 132671892) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
PubChem CID132671892
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O2S/c1-3-19(21(27)24-2)25(12-15-4-8-17(22)9-5-15)20(26)14-28-13-16-6-10-18(23)11-7-16/h4-11,19H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyVJMDLBHHKDYUPE-UHFFFAOYSA-N
XLogP4.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132665980
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100575984
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571339
2-[benzyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132669802
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132719901
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132671830
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100706039
2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132661305
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676544
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596686
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132944535
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729873

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide (CID 132671892) is 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The InChIKey is VJMDLBHHKDYUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-3-19(21(27)24-2)25(12-15-4-8-17(22)9-5-15)20(26)14-28-13-16-6-10-18(23)11-7-16/h4-11,19H,3,12-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide has a molecular weight of 439.41 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132671892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).