2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C13H17BrF2N2O2S — CID 79309748

IUPAC2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C13H17BrF2N2O2S/c1-17-5-3-4-10(17)8-18(2)21(19,20)13-11(14)6-9(15)7-12(13)16/h6-7,10H,3-5,8H2,1-2H3
InChIKeyJWKQABSZTJPHRX-UHFFFAOYSA-N
MW383.26 g/mol
LogP2.44
Rot. Bonds4

About 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 79309748) has the molecular formula C13H17BrF2N2O2S and a molecular weight of 383.26 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID79309748
Molecular FormulaC13H17BrF2N2O2S
Molecular Weight383.26 g/mol
Exact Mass382.02
IUPAC Name2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C13H17BrF2N2O2S/c1-17-5-3-4-10(17)8-18(2)21(19,20)13-11(14)6-9(15)7-12(13)16/h6-7,10H,3-5,8H2,1-2H3
InChIKeyJWKQABSZTJPHRX-UHFFFAOYSA-N
XLogP2.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63274882
2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79304411
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303400
5-fluoro-2-(hydroxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 102919903
5-(chloromethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79312296
N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide
CID 62686253
2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79304233
2-amino-N,6-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303401
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 59418403
N-[(2-bromo-4-fluorophenyl)methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79315406
5-bromo-N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]triazole-4-sulfonamide
CID 106468079
2-bromo-4-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79318747

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 79309748) is 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is CN1CCCC1CN(C)S(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is JWKQABSZTJPHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2S/c1-17-5-3-4-10(17)8-18(2)21(19,20)13-11(14)6-9(15)7-12(13)16/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 383.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 79309748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).