4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide

C12H15ClN2O2S — CID 71871395

IUPAC4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2O2S/c1-9(2)8-15(3)18(16,17)12-5-4-11(13)6-10(12)7-14/h4-6,9H,8H2,1-3H3
InChIKeyFMXBDMLBWHPNTR-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.49
Rot. Bonds4

About 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide

4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 71871395) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID71871395
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2O2S/c1-9(2)8-15(3)18(16,17)12-5-4-11(13)6-10(12)7-14/h4-6,9H,8H2,1-3H3
InChIKeyFMXBDMLBWHPNTR-UHFFFAOYSA-N
XLogP2.49
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 71871395) is 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C)S(=O)(=O)c1ccc(Cl)cc1C#N.
What is the InChIKey of 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is FMXBDMLBWHPNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-9(2)8-15(3)18(16,17)12-5-4-11(13)6-10(12)7-14/h4-6,9H,8H2,1-3H3.
What are the key properties of 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 286.78 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyano-N-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 71871395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).