N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide

C11H12N2O3S — CID 3239094

IUPACN-[4-(2-cyanoethylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCC#N)cc1
InChIInChI=1S/C11H12N2O3S/c1-9(14)13-10-3-5-11(6-4-10)17(15,16)8-2-7-12/h3-6H,2,8H2,1H3,(H,13,14)
InChIKeyHQOKBIYUMRBYPA-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.33
Rot. Bonds4

About N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide

N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide (PubChem CID 3239094) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethylsulfonyl)phenyl]acetamide
PubChem CID3239094
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC NameN-[4-(2-cyanoethylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCC#N)cc1
InChIInChI=1S/C11H12N2O3S/c1-9(14)13-10-3-5-11(6-4-10)17(15,16)8-2-7-12/h3-6H,2,8H2,1H3,(H,13,14)
InChIKeyHQOKBIYUMRBYPA-UHFFFAOYSA-N
XLogP1.33
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide?
The IUPAC name of N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide (CID 3239094) is N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)CCC#N)cc1.
What is the InChIKey of N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide?
The InChIKey is HQOKBIYUMRBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-9(14)13-10-3-5-11(6-4-10)17(15,16)8-2-7-12/h3-6H,2,8H2,1H3,(H,13,14).
What are the key properties of N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide?
N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide has a molecular weight of 252.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 3239094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).