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

C12H15ClN2O4S — CID 103990016

IUPAC2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCC(O)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O4S/c1-15(7-10(16)8-19-2)20(17,18)12-4-3-9(6-14)5-11(12)13/h3-5,10,16H,7-8H2,1-2H3
InChIKeyFQDNIWNKABXFCQ-UHFFFAOYSA-N
MW318.78 g/mol
LogP0.84
Rot. Bonds6

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

2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide (PubChem CID 103990016) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
PubChem CID103990016
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCC(O)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O4S/c1-15(7-10(16)8-19-2)20(17,18)12-4-3-9(6-14)5-11(12)13/h3-5,10,16H,7-8H2,1-2H3
InChIKeyFQDNIWNKABXFCQ-UHFFFAOYSA-N
XLogP0.84
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 103989122
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 103990035
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
2,4-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 54999282
2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 103988819
6-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylpyridine-3-sulfonamide
CID 115875810
5-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methylthiophene-2-sulfonamide
CID 54999136
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
5,6-dichloro-N-(2-hydroxy-3-methoxypropyl)-N-methylpyridine-3-sulfonamide
CID 64608793
2-[(2-chloro-4-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103989150

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide (CID 103990016) is 2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide is COCC(O)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is FQDNIWNKABXFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-15(7-10(16)8-19-2)20(17,18)12-4-3-9(6-14)5-11(12)13/h3-5,10,16H,7-8H2,1-2H3.
What are the key properties of 2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 318.78 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 103990016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).