4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide

C12H16N2O4S2 — CID 106833221

IUPAC4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)ccc1C#N
InChIInChI=1S/C12H16N2O4S2/c1-10-8-12(5-4-11(10)9-13)20(17,18)14(2)6-7-19(3,15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyJMBKPODAMACIFG-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.53
Rot. Bonds5

About 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide

4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide (PubChem CID 106833221) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
PubChem CID106833221
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)ccc1C#N
InChIInChI=1S/C12H16N2O4S2/c1-10-8-12(5-4-11(10)9-13)20(17,18)14(2)6-7-19(3,15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyJMBKPODAMACIFG-UHFFFAOYSA-N
XLogP0.53
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
CID 106833062
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
N-(3-amino-4-methylpentyl)-4-cyano-N,3-dimethylbenzenesulfonamide
CID 106920625
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 81282010
4-cyano-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 106833025
4-cyano-3-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 106833094
4-cyano-N,3-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106833012
4-amino-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849708
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 106919760
N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 78925058
N-methyl-N-(2-methylsulfonylethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422271

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide (CID 106833221) is 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)ccc1C#N.
What is the InChIKey of 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
The InChIKey is JMBKPODAMACIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-10-8-12(5-4-11(10)9-13)20(17,18)14(2)6-7-19(3,15)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide?
4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 106833221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).