3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

C13H16ClN3O2S — CID 119976906

IUPAC3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)NCCC1CCNC1
InChIInChI=1S/C13H16ClN3O2S/c14-12-2-1-3-13(11(12)8-15)20(18,19)17-7-5-10-4-6-16-9-10/h1-3,10,16-17H,4-7,9H2
InChIKeyDANKIXXXRFODLS-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.49
Rot. Bonds5

About 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (PubChem CID 119976906) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
PubChem CID119976906
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)NCCC1CCNC1
InChIInChI=1S/C13H16ClN3O2S/c14-12-2-1-3-13(11(12)8-15)20(18,19)17-7-5-10-4-6-16-9-10/h1-3,10,16-17H,4-7,9H2
InChIKeyDANKIXXXRFODLS-UHFFFAOYSA-N
XLogP1.49
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968274
2-cyano-N-(2-pyrrolidin-3-ylethyl)pyridine-3-sulfonamide
CID 106598475
3-chloro-2-cyano-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120725253
2-chloro-6-(2-piperidin-3-ylethylamino)benzonitrile
CID 63629760
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
5-chloro-N-(2-pyrrolidin-3-ylethyl)thiophene-2-sulfonamide
CID 63622140
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide;hydrochloride
CID 119977201
4-chloro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624523
2-bromo-3-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979225
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (CID 119976906) is 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is N#Cc1c(Cl)cccc1S(=O)(=O)NCCC1CCNC1.
What is the InChIKey of 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The InChIKey is DANKIXXXRFODLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-12-2-1-3-13(11(12)8-15)20(18,19)17-7-5-10-4-6-16-9-10/h1-3,10,16-17H,4-7,9H2.
What are the key properties of 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119976906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).