2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

C14H22BrClN2O2S — CID 119976816

IUPAC2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1ccc(C)cc1Br.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-3-8-17(12-6-7-16-10-12)20(18,19)14-5-4-11(2)9-13(14)15;/h4-5,9,12,16H,3,6-8,10H2,1-2H3;1H
InChIKeyZVKOWKYXLXLOIR-UHFFFAOYSA-N
MW397.77 g/mol
LogP2.94
Rot. Bonds5

About 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (PubChem CID 119976816) has the molecular formula C14H22BrClN2O2S and a molecular weight of 397.77 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
PubChem CID119976816
Molecular FormulaC14H22BrClN2O2S
Molecular Weight397.77 g/mol
Exact Mass396.03
IUPAC Name2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1ccc(C)cc1Br.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-3-8-17(12-6-7-16-10-12)20(18,19)14-5-4-11(2)9-13(14)15;/h4-5,9,12,16H,3,6-8,10H2,1-2H3;1H
InChIKeyZVKOWKYXLXLOIR-UHFFFAOYSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301061
2-bromo-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119993945
5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976635
5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119976636
N-(azetidin-3-yl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 66214666
2-methyl-5-methylsulfonyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976755
2,4,6-trimethyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63300552
5-bromo-2-methoxy-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301153
2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976534
2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120709411
methyl 3-methyl-4-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976762
3-bromo-2-methyl-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994194

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (CID 119976816) is 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is CCCN(C1CCNC1)S(=O)(=O)c1ccc(C)cc1Br.Cl.
What is the InChIKey of 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The InChIKey is ZVKOWKYXLXLOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S.ClH/c1-3-8-17(12-6-7-16-10-12)20(18,19)14-5-4-11(2)9-13(14)15;/h4-5,9,12,16H,3,6-8,10H2,1-2H3;1H.
What are the key properties of 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride has a molecular weight of 397.77 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119976816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).