2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide

C13H18Br2N2O2S — CID 63301061

IUPAC2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCCN(C1CCNC1)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H18Br2N2O2S/c1-2-7-17(11-5-6-16-9-11)20(18,19)13-4-3-10(14)8-12(13)15/h3-4,8,11,16H,2,5-7,9H2,1H3
InChIKeyJIQHTAWXNNCXBC-UHFFFAOYSA-N
MW426.17 g/mol
LogP2.97
Rot. Bonds5

About 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide

2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 63301061) has the molecular formula C13H18Br2N2O2S and a molecular weight of 426.17 g/mol. Its IUPAC name is 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID63301061
Molecular FormulaC13H18Br2N2O2S
Molecular Weight426.17 g/mol
Exact Mass423.95
IUPAC Name2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCCN(C1CCNC1)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H18Br2N2O2S/c1-2-7-17(11-5-6-16-9-11)20(18,19)13-4-3-10(14)8-12(13)15/h3-4,8,11,16H,2,5-7,9H2,1H3
InChIKeyJIQHTAWXNNCXBC-UHFFFAOYSA-N
XLogP2.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976816
5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119976636
5-bromo-2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976635
5-bromo-2-methoxy-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301153
2-bromo-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119993945
2,4-dibromo-N-butyl-N-cyclopropylbenzenesulfonamide
CID 61059668
4-bromo-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 116527878
2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120709411
2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976534
2-methyl-5-methylsulfonyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976755
3-bromo-5-cyano-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976364
N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide
CID 107172943

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide (CID 63301061) is 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide is CCCN(C1CCNC1)S(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is JIQHTAWXNNCXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2S/c1-2-7-17(11-5-6-16-9-11)20(18,19)13-4-3-10(14)8-12(13)15/h3-4,8,11,16H,2,5-7,9H2,1H3.
What are the key properties of 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 426.17 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 63301061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).