4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide

C13H19BrN2O2S — CID 16887442

IUPAC4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-16-8-6-11(7-9-16)10-15-19(17,18)13-4-2-12(14)3-5-13/h2-5,11,15H,6-10H2,1H3
InChIKeyGWSIQWNYGRXLNB-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.07
Rot. Bonds4

About 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide

4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 16887442) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
PubChem CID16887442
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-16-8-6-11(7-9-16)10-15-19(17,18)13-4-2-12(14)3-5-13/h2-5,11,15H,6-10H2,1H3
InChIKeyGWSIQWNYGRXLNB-UHFFFAOYSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide (CID 16887442) is 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide is CN1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is GWSIQWNYGRXLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-16-8-6-11(7-9-16)10-15-19(17,18)13-4-2-12(14)3-5-13/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide?
4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 16887442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).