phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate

C17H16N2O4S — CID 16749845

IUPACphenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccccc1)S(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C17H16N2O4S/c1-3-19(17(20)23-14-9-5-4-6-10-14)24(21,22)16-11-7-8-13(2)15(16)12-18/h4-11H,3H2,1-2H3
InChIKeyKTUOFEXNYZDQCO-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.08
Rot. Bonds4

About phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate

phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate (PubChem CID 16749845) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate.

Molecular Properties

Compound Namephenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate
PubChem CID16749845
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namephenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate
SMILESCCN(C(=O)Oc1ccccc1)S(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C17H16N2O4S/c1-3-19(17(20)23-14-9-5-4-6-10-14)24(21,22)16-11-7-8-13(2)15(16)12-18/h4-11H,3H2,1-2H3
InChIKeyKTUOFEXNYZDQCO-UHFFFAOYSA-N
XLogP3.08
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate?
The IUPAC name of phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate (CID 16749845) is phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate.
What is the SMILES notation for phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate?
The canonical SMILES for phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate is CCN(C(=O)Oc1ccccc1)S(=O)(=O)c1cccc(C)c1C#N.
What is the InChIKey of phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate?
The InChIKey is KTUOFEXNYZDQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-3-19(17(20)23-14-9-5-4-6-10-14)24(21,22)16-11-7-8-13(2)15(16)12-18/h4-11H,3H2,1-2H3.
What are the key properties of phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate?
phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate has a molecular weight of 344.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(2-cyano-3-methylphenyl)sulfonyl-N-ethylcarbamate is sourced from PubChem (CID 16749845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).