2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide

C21H25ClN2O3S — CID 132666452

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-4-19(21(26)23-2)24(13-15-6-5-7-17(12-15)27-3)20(25)14-28-18-10-8-16(22)9-11-18/h5-12,19H,4,13-14H2,1-3H3,(H,23,26)
InChIKeySSNNSARTPBLIJP-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.99
Rot. Bonds9

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132666452) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132666452
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-4-19(21(26)23-2)24(13-15-6-5-7-17(12-15)27-3)20(25)14-28-18-10-8-16(22)9-11-18/h5-12,19H,4,13-14H2,1-3H3,(H,23,26)
InChIKeySSNNSARTPBLIJP-UHFFFAOYSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100743306
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132664686
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132724120
N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618120
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588679
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132669819
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700642
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132720321
2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-methylpropanamide
CID 132655936
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132724116
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 100588455
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132720352

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132666452) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is SSNNSARTPBLIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-4-19(21(26)23-2)24(13-15-6-5-7-17(12-15)27-3)20(25)14-28-18-10-8-16(22)9-11-18/h5-12,19H,4,13-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 420.96 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132666452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).