4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide

C13H14BrN3O2S — CID 114698284

IUPAC4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
SMILESCc1cnccc1CNS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H14BrN3O2S/c1-9-7-16-5-4-10(9)8-17-20(18,19)13-3-2-11(15)6-12(13)14/h2-7,17H,8,15H2,1H3
InChIKeyJWENBRBXQHBDQN-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.21
Rot. Bonds4

About 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide

4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide (PubChem CID 114698284) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
PubChem CID114698284
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
SMILESCc1cnccc1CNS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H14BrN3O2S/c1-9-7-16-5-4-10(9)8-17-20(18,19)13-3-2-11(15)6-12(13)14/h2-7,17H,8,15H2,1H3
InChIKeyJWENBRBXQHBDQN-UHFFFAOYSA-N
XLogP2.21
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083522
2-amino-5-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698297
2-amino-5-bromo-4-fluoro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106492166
5-(aminomethyl)-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083558
4-amino-2,6-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698288
5-amino-2-chloro-4-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698332
4-amino-2,6-difluoro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698255
4-amino-2-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954417
4-amino-2,6-dichloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698306
3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106546814
4-amino-N-[(3-methyl-4-pyridinyl)methyl]thiophene-2-sulfonamide
CID 114698293
4-amino-2-methoxy-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954391

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide (CID 114698284) is 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide is Cc1cnccc1CNS(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is JWENBRBXQHBDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-9-7-16-5-4-10(9)8-17-20(18,19)13-3-2-11(15)6-12(13)14/h2-7,17H,8,15H2,1H3.
What are the key properties of 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 356.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 114698284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).