2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide

C17H20BrN3O2S — CID 86263529

IUPAC2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(c2ccncc2)CC1)c1ccccc1Br
InChIInChI=1S/C17H20BrN3O2S/c18-16-3-1-2-4-17(16)24(22,23)20-13-14-7-11-21(12-8-14)15-5-9-19-10-6-15/h1-6,9-10,14,20H,7-8,11-13H2
InChIKeyBSWWMLIPSQADLJ-UHFFFAOYSA-N
MW410.34 g/mol
LogP3.04
Rot. Bonds5

About 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide

2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 86263529) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
PubChem CID86263529
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(c2ccncc2)CC1)c1ccccc1Br
InChIInChI=1S/C17H20BrN3O2S/c18-16-3-1-2-4-17(16)24(22,23)20-13-14-7-11-21(12-8-14)15-5-9-19-10-6-15/h1-6,9-10,14,20H,7-8,11-13H2
InChIKeyBSWWMLIPSQADLJ-UHFFFAOYSA-N
XLogP3.04
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide (CID 86263529) is 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide is O=S(=O)(NCC1CCN(c2ccncc2)CC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is BSWWMLIPSQADLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c18-16-3-1-2-4-17(16)24(22,23)20-13-14-7-11-21(12-8-14)15-5-9-19-10-6-15/h1-6,9-10,14,20H,7-8,11-13H2.
What are the key properties of 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide?
2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 410.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 86263529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).