3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

C14H19BrClN3O2S — CID 119976364

IUPAC3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cc(Br)cc(C#N)c1.Cl
InChIInChI=1S/C14H18BrN3O2S.ClH/c1-2-5-18(13-3-4-17-10-13)21(19,20)14-7-11(9-16)6-12(15)8-14;/h6-8,13,17H,2-5,10H2,1H3;1H
InChIKeyFZDKYRYXNWKWLZ-UHFFFAOYSA-N
MW408.75 g/mol
LogP2.51
Rot. Bonds5

About 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (PubChem CID 119976364) has the molecular formula C14H19BrClN3O2S and a molecular weight of 408.75 g/mol. Its IUPAC name is 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
PubChem CID119976364
Molecular FormulaC14H19BrClN3O2S
Molecular Weight408.75 g/mol
Exact Mass407.01
IUPAC Name3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cc(Br)cc(C#N)c1.Cl
InChIInChI=1S/C14H18BrN3O2S.ClH/c1-2-5-18(13-3-4-17-10-13)21(19,20)14-7-11(9-16)6-12(15)8-14;/h6-8,13,17H,2-5,10H2,1H3;1H
InChIKeyFZDKYRYXNWKWLZ-UHFFFAOYSA-N
XLogP2.51
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-cyano-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993659
3-bromo-5-methoxy-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 120712674
1-N,1-N-dimethyl-3-N-propyl-3-N-pyrrolidin-3-ylbenzene-1,3-disulfonamide
CID 119976410
5-bromo-N-piperidin-4-yl-N-propylpyridine-3-sulfonamide;hydrochloride
CID 119994034
2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301061
5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976635
3-chloro-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976554
5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119976636
2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976816
5-bromo-2-methoxy-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301153
2,4,6-trimethyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63300552
1-methyl-N-propyl-N-pyrrolidin-3-ylpyrazole-4-sulfonamide
CID 62062782

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (CID 119976364) is 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is CCCN(C1CCNC1)S(=O)(=O)c1cc(Br)cc(C#N)c1.Cl.
What is the InChIKey of 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The InChIKey is FZDKYRYXNWKWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S.ClH/c1-2-5-18(13-3-4-17-10-13)21(19,20)14-7-11(9-16)6-12(15)8-14;/h6-8,13,17H,2-5,10H2,1H3;1H.
What are the key properties of 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride has a molecular weight of 408.75 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119976364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).