3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

C12H16BrFN2O2S — CID 170658251

IUPAC3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(F)c(N2CCCC2)c(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c1-15(2)19(17,18)9-7-10(13)12(11(14)8-9)16-5-3-4-6-16/h7-8H,3-6H2,1-2H3
InChIKeyIOHKJEQRSQTHRZ-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.44
Rot. Bonds3

About 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 170658251) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID170658251
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(F)c(N2CCCC2)c(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c1-15(2)19(17,18)9-7-10(13)12(11(14)8-9)16-5-3-4-6-16/h7-8H,3-6H2,1-2H3
InChIKeyIOHKJEQRSQTHRZ-UHFFFAOYSA-N
XLogP2.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N,N-dimethyl-6-pyrrolidin-1-ylpyridine-3-sulfonamide
CID 168940240
3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline
CID 84709742
3-bromo-5-fluoro-4-piperidin-1-ylaniline
CID 84713585
1-(6-bromo-2,3,4-trifluorophenyl)pyrrolidine
CID 168512097
3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
CID 116791384
3-bromo-N,N-dimethyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168940806
N-(3,5-difluoro-4-piperidin-1-ylphenyl)ethanesulfonamide
CID 91661194
4-amino-2,6-difluoro-N,N-dimethylbenzenesulfonamide
CID 60984863
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 145473250
N-(2,4-difluorophenyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 24982823
1-(2-bromo-6-chloro-4-fluorophenyl)pyrrolidine
CID 84714851
1-(4-chloro-2,6-difluorophenyl)pyrrolidine
CID 168512042

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (CID 170658251) is 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(F)c(N2CCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is IOHKJEQRSQTHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-15(2)19(17,18)9-7-10(13)12(11(14)8-9)16-5-3-4-6-16/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 170658251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).