3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide

C12H15ClN2O3S — CID 112686588

IUPAC3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
SMILESCCOCC(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c1-3-18-8-9(2)15-19(16,17)11-5-4-10(7-14)12(13)6-11/h4-6,9,15H,3,8H2,1-2H3
InChIKeyAHKKWHDKXONKJJ-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.91
Rot. Bonds6

About 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide

3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide (PubChem CID 112686588) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
PubChem CID112686588
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
SMILESCCOCC(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c1-3-18-8-9(2)15-19(16,17)11-5-4-10(7-14)12(13)6-11/h4-6,9,15H,3,8H2,1-2H3
InChIKeyAHKKWHDKXONKJJ-UHFFFAOYSA-N
XLogP1.91
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
4-amino-3-chloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 113288423
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 115582135
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
CID 115752456
5-chloro-N-(1-ethoxypropan-2-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 64608286
N-(1-ethoxypropan-2-yl)-4-ethyl-3-(methylaminomethyl)benzenesulfonamide
CID 106054288
3-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697592
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 119983339
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 47957316

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide (CID 112686588) is 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide is CCOCC(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide?
The InChIKey is AHKKWHDKXONKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-3-18-8-9(2)15-19(16,17)11-5-4-10(7-14)12(13)6-11/h4-6,9,15H,3,8H2,1-2H3.
What are the key properties of 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide?
3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 112686588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).