2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

C13H17BrF2N2O2S — CID 63274882

IUPAC2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CN(C)S(=O)(=O)c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C13H17BrF2N2O2S/c1-17-4-3-9(7-17)8-18(2)21(19,20)13-11(14)5-10(15)6-12(13)16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyAPASAQRXWGUWPF-UHFFFAOYSA-N
MW383.26 g/mol
LogP2.30
Rot. Bonds4

About 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 63274882) 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-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID63274882
Molecular FormulaC13H17BrF2N2O2S
Molecular Weight383.26 g/mol
Exact Mass382.02
IUPAC Name2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CN(C)S(=O)(=O)c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C13H17BrF2N2O2S/c1-17-4-3-9(7-17)8-18(2)21(19,20)13-11(14)5-10(15)6-12(13)16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyAPASAQRXWGUWPF-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 63274882) is 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is CN1CCC(CN(C)S(=O)(=O)c2c(F)cc(F)cc2Br)C1.
What is the InChIKey of 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is APASAQRXWGUWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2S/c1-17-4-3-9(7-17)8-18(2)21(19,20)13-11(14)5-10(15)6-12(13)16/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 383.26 g/mol, XLogP of 2.30, 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-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63274882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).