2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide

C24H31ClN2O2S — CID 132716049

IUPAC2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C24H31ClN2O2S/c1-5-22(24(29)26-14-17(2)3)27(15-19-8-10-20(25)11-9-19)23(28)16-30-21-12-6-18(4)7-13-21/h6-13,17,22H,5,14-16H2,1-4H3,(H,26,29)
InChIKeyQKJJUHYSQMGMKM-UHFFFAOYSA-N
MW447.04 g/mol
LogP5.32
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide

2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132716049) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132716049
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C24H31ClN2O2S/c1-5-22(24(29)26-14-17(2)3)27(15-19-8-10-20(25)11-9-19)23(28)16-30-21-12-6-18(4)7-13-21/h6-13,17,22H,5,14-16H2,1-4H3,(H,26,29)
InChIKeyQKJJUHYSQMGMKM-UHFFFAOYSA-N
XLogP5.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712296
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132716121
(2S)-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100557098
2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132711152
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]butanamide
CID 100698809
2-[(4-chlorophenyl)methyl-propanoylamino]-N-(2-methylpropyl)butanamide
CID 132700111
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132669819
2-[(4-methylphenyl)methyl-propanoylamino]-N-(2-methylpropyl)butanamide
CID 132699432
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132710666
2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide
CID 132675320
N-butan-2-yl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132719867
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100678202

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide (CID 132716049) is 2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is QKJJUHYSQMGMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-5-22(24(29)26-14-17(2)3)27(15-19-8-10-20(25)11-9-19)23(28)16-30-21-12-6-18(4)7-13-21/h6-13,17,22H,5,14-16H2,1-4H3,(H,26,29).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 447.04 g/mol, XLogP of 5.32, 10 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-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132716049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).