3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide

C16H16N2O4S2 — CID 47013218

IUPAC3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(C#N)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16N2O4S2/c1-12(14-6-8-15(9-7-14)23(2,19)20)18-24(21,22)16-5-3-4-13(10-16)11-17/h3-10,12,18H,1-2H3
InChIKeyNBXSYHKIULCKDV-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.00
Rot. Bonds5

About 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide

3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide (PubChem CID 47013218) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
PubChem CID47013218
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(C#N)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H16N2O4S2/c1-12(14-6-8-15(9-7-14)23(2,19)20)18-24(21,22)16-5-3-4-13(10-16)11-17/h3-10,12,18H,1-2H3
InChIKeyNBXSYHKIULCKDV-UHFFFAOYSA-N
XLogP2.00
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125318
3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 55681636
3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 42999070
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 7510137
4-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125319
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165405
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide (CID 47013218) is 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cccc(C#N)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The InChIKey is NBXSYHKIULCKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-12(14-6-8-15(9-7-14)23(2,19)20)18-24(21,22)16-5-3-4-13(10-16)11-17/h3-10,12,18H,1-2H3.
What are the key properties of 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide has a molecular weight of 364.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 47013218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).