5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

C13H19BrClFN2O2S — CID 119976635

IUPAC5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cc(Br)ccc1F.Cl
InChIInChI=1S/C13H18BrFN2O2S.ClH/c1-2-7-17(11-5-6-16-9-11)20(18,19)13-8-10(14)3-4-12(13)15;/h3-4,8,11,16H,2,5-7,9H2,1H3;1H
InChIKeyKGYRJMJPUYDXQJ-UHFFFAOYSA-N
MW401.73 g/mol
LogP2.77
Rot. Bonds5

About 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (PubChem CID 119976635) has the molecular formula C13H19BrClFN2O2S and a molecular weight of 401.73 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
PubChem CID119976635
Molecular FormulaC13H19BrClFN2O2S
Molecular Weight401.73 g/mol
Exact Mass400.00
IUPAC Name5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cc(Br)ccc1F.Cl
InChIInChI=1S/C13H18BrFN2O2S.ClH/c1-2-7-17(11-5-6-16-9-11)20(18,19)13-8-10(14)3-4-12(13)15;/h3-4,8,11,16H,2,5-7,9H2,1H3;1H
InChIKeyKGYRJMJPUYDXQJ-UHFFFAOYSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119976636
2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301061
2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976534
5-bromo-2-methoxy-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301153
4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 116527878
5-bromo-2,4-difluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119993959
2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976816
N-[(5-bromo-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300946
2-bromo-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119993945
2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120709411
5-bromo-4-fluoro-2-methyl-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 120712618
2-methyl-5-methylsulfonyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976755

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (CID 119976635) is 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is CCCN(C1CCNC1)S(=O)(=O)c1cc(Br)ccc1F.Cl.
What is the InChIKey of 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The InChIKey is KGYRJMJPUYDXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S.ClH/c1-2-7-17(11-5-6-16-9-11)20(18,19)13-8-10(14)3-4-12(13)15;/h3-4,8,11,16H,2,5-7,9H2,1H3;1H.
What are the key properties of 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride has a molecular weight of 401.73 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119976635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).