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

C11H14BrFN2O3S — CID 104889684

IUPAC4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H14BrFN2O3S/c1-18-10-6-14-5-9(10)15-19(16,17)11-3-2-7(12)4-8(11)13/h2-4,9-10,14-15H,5-6H2,1H3/t9?,10-/m0/s1
InChIKeyHJNAUYVIGHIEEM-AXDSSHIGSA-N
MW353.21 g/mol
LogP0.85
Rot. Bonds4

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

4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide (PubChem CID 104889684) has the molecular formula C11H14BrFN2O3S and a molecular weight of 353.21 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
PubChem CID104889684
Molecular FormulaC11H14BrFN2O3S
Molecular Weight353.21 g/mol
Exact Mass351.99
IUPAC Name4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
SMILESCO[C@H]1CNCC1NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H14BrFN2O3S/c1-18-10-6-14-5-9(10)15-19(16,17)11-3-2-7(12)4-8(11)13/h2-4,9-10,14-15H,5-6H2,1H3/t9?,10-/m0/s1
InChIKeyHJNAUYVIGHIEEM-AXDSSHIGSA-N
XLogP0.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 61142760
2,5-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597247
3,4-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597244
4-bromo-2-fluoro-N-(2-methylcyclopropyl)benzenesulfonamide
CID 116528571
4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide
CID 43597115
2,4-difluoro-N-(4-methylpyrrolidin-3-yl)benzenesulfonamide
CID 104826055
4-bromo-2-fluoro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 116528616
3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597234
4-bromo-2-fluoro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 116527714
4-bromo-N-cyclooctyl-2-fluorobenzenesulfonamide
CID 116528049
N-[(4S)-4-methoxypyrrolidin-3-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 43597245
4-bromo-N-(1,3-dimethylpiperidin-4-yl)-2-fluorobenzenesulfonamide
CID 114383117

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide (CID 104889684) is 4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide is CO[C@H]1CNCC1NS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is HJNAUYVIGHIEEM-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H14BrFN2O3S/c1-18-10-6-14-5-9(10)15-19(16,17)11-3-2-7(12)4-8(11)13/h2-4,9-10,14-15H,5-6H2,1H3/t9?,10-/m0/s1.
What are the key properties of 4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide?
4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 353.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 104889684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).