2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide

C13H18BrClN2O2S — CID 120709411

IUPAC2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cccc(Cl)c1Br
InChIInChI=1S/C13H18BrClN2O2S/c1-2-8-17(10-6-7-16-9-10)20(18,19)12-5-3-4-11(15)13(12)14/h3-5,10,16H,2,6-9H2,1H3
InChIKeyULCVCROZEWIPBP-UHFFFAOYSA-N
MW381.72 g/mol
LogP2.87
Rot. Bonds5

About 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide

2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 120709411) has the molecular formula C13H18BrClN2O2S and a molecular weight of 381.72 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID120709411
Molecular FormulaC13H18BrClN2O2S
Molecular Weight381.72 g/mol
Exact Mass380.00
IUPAC Name2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cccc(Cl)c1Br
InChIInChI=1S/C13H18BrClN2O2S/c1-2-8-17(10-6-7-16-9-10)20(18,19)12-5-3-4-11(15)13(12)14/h3-5,10,16H,2,6-9H2,1H3
InChIKeyULCVCROZEWIPBP-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dichloro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60806599
2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976534
2,4,6-trichloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63300848
2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301061
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
3-bromo-2-methyl-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994194
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
1-N,1-N-dimethyl-3-N-propyl-3-N-pyrrolidin-3-ylbenzene-1,3-disulfonamide
CID 119976410
3-chloro-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976554
methyl 2-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976798

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide (CID 120709411) is 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide is CCCN(C1CCNC1)S(=O)(=O)c1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is ULCVCROZEWIPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2S/c1-2-8-17(10-6-7-16-9-10)20(18,19)12-5-3-4-11(15)13(12)14/h3-5,10,16H,2,6-9H2,1H3.
What are the key properties of 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 381.72 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 120709411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).