3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

C12H16BrFN2O2S — CID 119977436

IUPAC3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCC1CCNC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c13-11-7-10(1-2-12(11)14)19(17,18)16-6-4-9-3-5-15-8-9/h1-2,7,9,15-16H,3-6,8H2
InChIKeyXMJFFPNHGDETFS-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.87
Rot. Bonds5

About 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (PubChem CID 119977436) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
PubChem CID119977436
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCC1CCNC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFN2O2S/c13-11-7-10(1-2-12(11)14)19(17,18)16-6-4-9-3-5-15-8-9/h1-2,7,9,15-16H,3-6,8H2
InChIKeyXMJFFPNHGDETFS-UHFFFAOYSA-N
XLogP1.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
3,4-difluoro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895192
3-fluoro-4-(methanesulfonamido)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977160
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977366
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98572226
2-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977191
2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 129379078
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 120709577

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (CID 119977436) is 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is O=S(=O)(NCCC1CCNC1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The InChIKey is XMJFFPNHGDETFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c13-11-7-10(1-2-12(11)14)19(17,18)16-6-4-9-3-5-15-8-9/h1-2,7,9,15-16H,3-6,8H2.
What are the key properties of 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119977436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).