3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide

C13H13BrN2O3S — CID 1092313

IUPAC3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccccn2)cc1Br
InChIInChI=1S/C13H13BrN2O3S/c1-19-13-6-5-11(8-12(13)14)20(17,18)16-9-10-4-2-3-7-15-10/h2-8,16H,9H2,1H3
InChIKeyHJQCTISGTJFWKT-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.33
Rot. Bonds5

About 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide

3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 1092313) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID1092313
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccccn2)cc1Br
InChIInChI=1S/C13H13BrN2O3S/c1-19-13-6-5-11(8-12(13)14)20(17,18)16-9-10-4-2-3-7-15-10/h2-8,16H,9H2,1H3
InChIKeyHJQCTISGTJFWKT-UHFFFAOYSA-N
XLogP2.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 1092313) is 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccccn2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is HJQCTISGTJFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-19-13-6-5-11(8-12(13)14)20(17,18)16-9-10-4-2-3-7-15-10/h2-8,16H,9H2,1H3.
What are the key properties of 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 357.23 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 1092313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).