N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide

C12H14N2O4S2 — CID 64692063

IUPACN-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide
SMILESCS(=O)(=O)CCS(=O)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O4S2/c1-20(17,18)6-5-19(16)9-12(15)14-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,9H2,1H3,(H,14,15)
InChIKeyYHQQFYBNECQOFY-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.29
Rot. Bonds6

About N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide

N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide (PubChem CID 64692063) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide
PubChem CID64692063
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC NameN-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide
SMILESCS(=O)(=O)CCS(=O)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O4S2/c1-20(17,18)6-5-19(16)9-12(15)14-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,9H2,1H3,(H,14,15)
InChIKeyYHQQFYBNECQOFY-UHFFFAOYSA-N
XLogP0.29
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-[(3-methylphenyl)methylsulfinyl]acetamide
CID 86927196
N-(3-cyanophenyl)-4-propylsulfinylbutanamide
CID 64690477
3-butylsulfinyl-N-(3-cyanophenyl)propanamide
CID 64692135
2-(3-chlorophenyl)sulfinyl-N-(3-cyanophenyl)acetamide
CID 64691051
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
N-(3-cyanophenyl)-4-(3-methoxypropylsulfinyl)butanamide
CID 64690023
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
N-(3-cyanophenyl)-2-(2,6-dichloro-N-methylsulfonylanilino)acetamide
CID 113156973
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
3-[tert-butyl(methylsulfonyl)amino]-N-(3-cyanophenyl)propanamide
CID 113140951
2-(4-aminophenyl)-N-(3-cyanophenyl)acetamide
CID 16782050
3-(4-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113147040

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide (CID 64692063) is N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide is CS(=O)(=O)CCS(=O)CC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide?
The InChIKey is YHQQFYBNECQOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-20(17,18)6-5-19(16)9-12(15)14-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,9H2,1H3,(H,14,15).
What are the key properties of N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide?
N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide has a molecular weight of 314.39 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(2-methylsulfonylethylsulfinyl)acetamide is sourced from PubChem (CID 64692063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).