4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide

C12H12BrN3O2S — CID 112581748

IUPAC4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C12H12BrN3O2S/c13-12-3-1-2-10(16-12)8-15-9-4-6-11(7-5-9)19(14,17)18/h1-7,15H,8H2,(H2,14,17,18)
InChIKeyMTOCFFYIDZHNDQ-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.10
Rot. Bonds4

About 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide

4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide (PubChem CID 112581748) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide
PubChem CID112581748
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCc2cccc(Br)n2)cc1
InChIInChI=1S/C12H12BrN3O2S/c13-12-3-1-2-10(16-12)8-15-9-4-6-11(7-5-9)19(14,17)18/h1-7,15H,8H2,(H2,14,17,18)
InChIKeyMTOCFFYIDZHNDQ-UHFFFAOYSA-N
XLogP2.10
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
CID 112581894
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]acetamide
CID 112581693
4-[[(6-bromo-2-pyridinyl)amino]methyl]benzenesulfonamide
CID 106192569
3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
CID 115937915
4-[(6-bromo-2-pyridinyl)methylamino]benzonitrile
CID 112581776
2-[(6-bromo-2-pyridinyl)methylamino]ethanesulfonamide
CID 112581934
N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline
CID 112581806
propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate
CID 115937833
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
[4-[(6-methoxy-2-pyridinyl)methylamino]phenyl]methanesulfonamide
CID 103347632
N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 115937982
5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzamide
CID 112582017

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide (CID 112581748) is 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCc2cccc(Br)n2)cc1.
What is the InChIKey of 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide?
The InChIKey is MTOCFFYIDZHNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c13-12-3-1-2-10(16-12)8-15-9-4-6-11(7-5-9)19(14,17)18/h1-7,15H,8H2,(H2,14,17,18).
What are the key properties of 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide?
4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide has a molecular weight of 342.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 112581748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).