3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide

C12H15ClN2O3S — CID 112547861

IUPAC3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c1-12(2,16)8-15(3)19(17,18)10-5-4-9(7-14)11(13)6-10/h4-6,16H,8H2,1-3H3
InChIKeyXOABIJAVZDPTML-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.60
Rot. Bonds4

About 3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide

3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide (PubChem CID 112547861) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
PubChem CID112547861
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c1-12(2,16)8-15(3)19(17,18)10-5-4-9(7-14)11(13)6-10/h4-6,16H,8H2,1-3H3
InChIKeyXOABIJAVZDPTML-UHFFFAOYSA-N
XLogP1.60
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
5-chloro-2-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387594
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 115330222
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356116
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 103990035
2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 115582147
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 115588788
3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651653

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide (CID 112547861) is 3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide is CN(CC(C)(C)O)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The InChIKey is XOABIJAVZDPTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-12(2,16)8-15(3)19(17,18)10-5-4-9(7-14)11(13)6-10/h4-6,16H,8H2,1-3H3.
What are the key properties of 3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.60, 4 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-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 112547861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).