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

C13H17ClN2O3S — CID 114942473

IUPAC2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-4-19-13(2,3)9-16-20(17,18)12-6-5-10(8-15)7-11(12)14/h5-7,16H,4,9H2,1-3H3
InChIKeyFNSXWQNIBUMUKY-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.31
Rot. Bonds6

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

2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide (PubChem CID 114942473) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
PubChem CID114942473
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-4-19-13(2,3)9-16-20(17,18)12-6-5-10(8-15)7-11(12)14/h5-7,16H,4,9H2,1-3H3
InChIKeyFNSXWQNIBUMUKY-UHFFFAOYSA-N
XLogP2.31
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243
N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide
CID 103989367
2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid
CID 103988510
3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide
CID 104600873
2-chloro-4-cyano-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 103989437
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
4-amino-2,6-dichloro-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
CID 114940424
2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 103989511
2-chloro-4-cyano-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103989194
2-chloro-4-cyano-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 75475351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide (CID 114942473) is 2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide is CCOC(C)(C)CNS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is FNSXWQNIBUMUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-4-19-13(2,3)9-16-20(17,18)12-6-5-10(8-15)7-11(12)14/h5-7,16H,4,9H2,1-3H3.
What are the key properties of 2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide?
2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 114942473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).