2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide

C23H19N3O2S — CID 1328171

IUPAC2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1
InChIInChI=1S/C23H19N3O2S/c1-26(2)23(28)16-11-13-18(14-12-16)25-22(27)19-8-4-6-10-21(19)29-20-9-5-3-7-17(20)15-24/h3-14H,1-2H3,(H,25,27)
InChIKeyIPRLTBMDYPESOB-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.66
Rot. Bonds5

About 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide (PubChem CID 1328171) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide
PubChem CID1328171
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1
InChIInChI=1S/C23H19N3O2S/c1-26(2)23(28)16-11-13-18(14-12-16)25-22(27)19-8-4-6-10-21(19)29-20-9-5-3-7-17(20)15-24/h3-14H,1-2H3,(H,25,27)
InChIKeyIPRLTBMDYPESOB-UHFFFAOYSA-N
XLogP4.66
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(11S)-N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
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CID 976447
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CID 1243300
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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide (CID 1328171) is 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide is CN(C)C(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide?
The InChIKey is IPRLTBMDYPESOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-26(2)23(28)16-11-13-18(14-12-16)25-22(27)19-8-4-6-10-21(19)29-20-9-5-3-7-17(20)15-24/h3-14H,1-2H3,(H,25,27).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-[4-(dimethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 1328171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).