N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide

C16H15FN2O2S — CID 135070985

IUPACN-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN2O2S/c1-12-3-9-15(10-4-12)22(20,21)19-16(2,11-18)13-5-7-14(17)8-6-13/h3-10,19H,1-2H3
InChIKeyQFRBWRUOBJOAML-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.85
Rot. Bonds4

About N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide

N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 135070985) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID135070985
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC NameN-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN2O2S/c1-12-3-9-15(10-4-12)22(20,21)19-16(2,11-18)13-5-7-14(17)8-6-13/h3-10,19H,1-2H3
InChIKeyQFRBWRUOBJOAML-UHFFFAOYSA-N
XLogP2.85
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide (CID 135070985) is N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C#N)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is QFRBWRUOBJOAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-12-3-9-15(10-4-12)22(20,21)19-16(2,11-18)13-5-7-14(17)8-6-13/h3-10,19H,1-2H3.
What are the key properties of N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide?
N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-1-(4-fluorophenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135070985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).