1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide

C11H12N2O3S — CID 115172048

IUPAC1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide
SMILESCCS(=O)(=O)c1ccc(N(C)C(=O)C#N)cc1
InChIInChI=1S/C11H12N2O3S/c1-3-17(15,16)10-6-4-9(5-7-10)13(2)11(14)8-12/h4-7H,3H2,1-2H3
InChIKeyXURHTPCUCUTUAK-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.97
Rot. Bonds3

About 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide

1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide (PubChem CID 115172048) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide.

Molecular Properties

Compound Name1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide
PubChem CID115172048
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide
SMILESCCS(=O)(=O)c1ccc(N(C)C(=O)C#N)cc1
InChIInChI=1S/C11H12N2O3S/c1-3-17(15,16)10-6-4-9(5-7-10)13(2)11(14)8-12/h4-7H,3H2,1-2H3
InChIKeyXURHTPCUCUTUAK-UHFFFAOYSA-N
XLogP0.97
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide?
The IUPAC name of 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide (CID 115172048) is 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide.
What is the SMILES notation for 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide?
The canonical SMILES for 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide is CCS(=O)(=O)c1ccc(N(C)C(=O)C#N)cc1.
What is the InChIKey of 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide?
The InChIKey is XURHTPCUCUTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-3-17(15,16)10-6-4-9(5-7-10)13(2)11(14)8-12/h4-7H,3H2,1-2H3.
What are the key properties of 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide?
1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide has a molecular weight of 252.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide is sourced from PubChem (CID 115172048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).