2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide

C12H16BrFN2O2S — CID 98572226

IUPAC2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CCNC1)c1ccc(F)cc1Br
InChIInChI=1S/C12H16BrFN2O2S/c13-11-7-10(14)1-2-12(11)19(17,18)16-6-4-9-3-5-15-8-9/h1-2,7,9,15-16H,3-6,8H2/t9-/m0/s1
InChIKeyLUOTULGZLRILKT-VIFPVBQESA-N
MW351.24 g/mol
LogP1.87
Rot. Bonds5

About 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide

2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide (PubChem CID 98572226) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
PubChem CID98572226
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CCNC1)c1ccc(F)cc1Br
InChIInChI=1S/C12H16BrFN2O2S/c13-11-7-10(14)1-2-12(11)19(17,18)16-6-4-9-3-5-15-8-9/h1-2,7,9,15-16H,3-6,8H2/t9-/m0/s1
InChIKeyLUOTULGZLRILKT-VIFPVBQESA-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

2-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977191
2,4-difluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977027
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 129379078
2-bromo-4-methoxy-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 120710016
4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 120709577
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide
CID 55101027
1-(4-fluorophenyl)-N-(2-pyrrolidin-3-ylethyl)methanesulfonamide
CID 63624166
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467
2,5-dibromo-4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 81319102

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide (CID 98572226) is 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide is O=S(=O)(NCC[C@@H]1CCNC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is LUOTULGZLRILKT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c13-11-7-10(14)1-2-12(11)19(17,18)16-6-4-9-3-5-15-8-9/h1-2,7,9,15-16H,3-6,8H2/t9-/m0/s1.
What are the key properties of 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide?
2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]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 2-bromo-4-fluoro-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 98572226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).