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

C13H13BrN2O3S — CID 2242946

IUPAC4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br
InChIInChI=1S/C13H13BrN2O3S/c1-19-13-8-11(2-3-12(13)14)20(17,18)16-9-10-4-6-15-7-5-10/h2-8,16H,9H2,1H3
InChIKeyBGWSCKBMCFTTFI-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.33
Rot. Bonds5

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

4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 2242946) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID2242946
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br
InChIInChI=1S/C13H13BrN2O3S/c1-19-13-8-11(2-3-12(13)14)20(17,18)16-9-10-4-6-15-7-5-10/h2-8,16H,9H2,1H3
InChIKeyBGWSCKBMCFTTFI-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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Related Compounds

3,4-Dimethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 1141964
4-methoxy-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
CID 688003
4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 809740
4-ethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 676047
4-Ethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 741474
2,5-dimethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 794488
3,4-dimethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 870239
3-Bromo-4-methoxy-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 1092313
4-[(E)-2-(3-methoxyphenyl)sulfonylethenyl]pyridine
CID 155537472
5-bromo-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 1115771
3-bromo-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 992804
4-Fluoro-2-methoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 1106582

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 2242946) is 4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide is COc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is BGWSCKBMCFTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-19-13-8-11(2-3-12(13)14)20(17,18)16-9-10-4-6-15-7-5-10/h2-8,16H,9H2,1H3.
What are the key properties of 4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide?
4-bromo-3-methoxy-N-(pyridin-4-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 4-bromo-3-methoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2242946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).