5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide

C13H14BrN3O2S — CID 106030802

IUPAC5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESNCc1ccc(Br)c(S(=O)(=O)NCc2cccnc2)c1
InChIInChI=1S/C13H14BrN3O2S/c14-12-4-3-10(7-15)6-13(12)20(18,19)17-9-11-2-1-5-16-8-11/h1-6,8,17H,7,9,15H2
InChIKeySWQMMDNCOQURHL-UHFFFAOYSA-N
MW356.25 g/mol
LogP1.78
Rot. Bonds5

About 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide

5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 106030802) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID106030802
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESNCc1ccc(Br)c(S(=O)(=O)NCc2cccnc2)c1
InChIInChI=1S/C13H14BrN3O2S/c14-12-4-3-10(7-15)6-13(12)20(18,19)17-9-11-2-1-5-16-8-11/h1-6,8,17H,7,9,15H2
InChIKeySWQMMDNCOQURHL-UHFFFAOYSA-N
XLogP1.78
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030727
4-(aminomethyl)-2-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030823
5-(aminomethyl)-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083558
5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
CID 106092595
2-bromo-N-[[4-(3-oxo-5-pyridin-3-ylpentyl)phenyl]methyl]benzenesulfonamide
CID 157053334
5-amino-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 59436024
3-(aminomethyl)-2,5-dichloro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030751
5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015383
2,5-dichloro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 660168
4-amino-2,6-difluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 60984178
5-(aminomethyl)-2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106378308
4-(aminomethyl)-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083522

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 106030802) is 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide is NCc1ccc(Br)c(S(=O)(=O)NCc2cccnc2)c1.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is SWQMMDNCOQURHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c14-12-4-3-10(7-15)6-13(12)20(18,19)17-9-11-2-1-5-16-8-11/h1-6,8,17H,7,9,15H2.
What are the key properties of 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 356.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106030802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).