2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide

C12H15ClN2O4S — CID 104919448

IUPAC2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide
SMILESCOCC(CNS(=O)(=O)c1cc(C#N)ccc1Cl)OC
InChIInChI=1S/C12H15ClN2O4S/c1-18-8-10(19-2)7-15-20(16,17)12-5-9(6-14)3-4-11(12)13/h3-5,10,15H,7-8H2,1-2H3
InChIKeyMGOUGJMIXNJEKM-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.15
Rot. Bonds7

About 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide

2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide (PubChem CID 104919448) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide
PubChem CID104919448
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide
SMILESCOCC(CNS(=O)(=O)c1cc(C#N)ccc1Cl)OC
InChIInChI=1S/C12H15ClN2O4S/c1-18-8-10(19-2)7-15-20(16,17)12-5-9(6-14)3-4-11(12)13/h3-5,10,15H,7-8H2,1-2H3
InChIKeyMGOUGJMIXNJEKM-UHFFFAOYSA-N
XLogP1.15
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391
N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704916
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 104918508
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
2-chloro-5-cyano-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 80704766
2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
CID 115325652
2-chloro-5-cyano-N-(1-ethoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 103270424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide (CID 104919448) is 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide is COCC(CNS(=O)(=O)c1cc(C#N)ccc1Cl)OC.
What is the InChIKey of 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide?
The InChIKey is MGOUGJMIXNJEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-18-8-10(19-2)7-15-20(16,17)12-5-9(6-14)3-4-11(12)13/h3-5,10,15H,7-8H2,1-2H3.
What are the key properties of 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide?
2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide has a molecular weight of 318.78 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-(2,3-dimethoxypropyl)benzenesulfonamide is sourced from PubChem (CID 104919448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).