2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide

C20H20ClN3O2S — CID 164616669

IUPAC2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(Cc1ccc(C#N)cc1)C(=O)CSc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-23(2)19(25)13-24(12-16-9-7-15(11-22)8-10-16)20(26)14-27-18-6-4-3-5-17(18)21/h3-10H,12-14H2,1-2H3
InChIKeyYSDZLOSISMROBJ-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.42
Rot. Bonds7

About 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide

2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide (PubChem CID 164616669) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide
PubChem CID164616669
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(Cc1ccc(C#N)cc1)C(=O)CSc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-23(2)19(25)13-24(12-16-9-7-15(11-22)8-10-16)20(26)14-27-18-6-4-3-5-17(18)21/h3-10H,12-14H2,1-2H3
InChIKeyYSDZLOSISMROBJ-UHFFFAOYSA-N
XLogP3.42
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide (CID 164616669) is 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN(Cc1ccc(C#N)cc1)C(=O)CSc1ccccc1Cl.
What is the InChIKey of 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide?
The InChIKey is YSDZLOSISMROBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-23(2)19(25)13-24(12-16-9-7-15(11-22)8-10-16)20(26)14-27-18-6-4-3-5-17(18)21/h3-10H,12-14H2,1-2H3.
What are the key properties of 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide?
2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide has a molecular weight of 401.92 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)sulfanylacetyl]-[(4-cyanophenyl)methyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 164616669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).