5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

C11H13BrF2N2O2S — CID 119974330

IUPAC5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCN1)c1cc(Br)c(F)cc1F
InChIInChI=1S/C11H13BrF2N2O2S/c12-8-4-11(10(14)5-9(8)13)19(17,18)16-6-7-2-1-3-15-7/h4-5,7,15-16H,1-3,6H2
InChIKeyXEOLXNVWUUIANE-UHFFFAOYSA-N
MW355.20 g/mol
LogP1.76
Rot. Bonds4

About 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 119974330) has the molecular formula C11H13BrF2N2O2S and a molecular weight of 355.20 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID119974330
Molecular FormulaC11H13BrF2N2O2S
Molecular Weight355.20 g/mol
Exact Mass353.98
IUPAC Name5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCN1)c1cc(Br)c(F)cc1F
InChIInChI=1S/C11H13BrF2N2O2S/c12-8-4-11(10(14)5-9(8)13)19(17,18)16-6-7-2-1-3-15-7/h4-5,7,15-16H,1-3,6H2
InChIKeyXEOLXNVWUUIANE-UHFFFAOYSA-N
XLogP1.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 94479302
2,5-difluoro-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43344425
2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 81326902
2-fluoro-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119974473
2,3-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974119
2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120708929
2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540772
methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 119974135
2-chloro-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974387
4-bromo-2-chloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974161
2,4-difluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972390
6-bromo-2-oxo-N-(pyrrolidin-2-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 83231292

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 119974330) is 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCN1)c1cc(Br)c(F)cc1F.
What is the InChIKey of 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is XEOLXNVWUUIANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2O2S/c12-8-4-11(10(14)5-9(8)13)19(17,18)16-6-7-2-1-3-15-7/h4-5,7,15-16H,1-3,6H2.
What are the key properties of 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 355.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 119974330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).