4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline

C12H11BrN2O2S — CID 81207747

IUPAC4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C12H11BrN2O2S/c13-10-1-2-11(14)12(7-10)18(16,17)8-9-3-5-15-6-4-9/h1-7H,8,14H2
InChIKeyONXOOOQZUFMBPS-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.40
Rot. Bonds3

About 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline

4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline (PubChem CID 81207747) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline
PubChem CID81207747
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C12H11BrN2O2S/c13-10-1-2-11(14)12(7-10)18(16,17)8-9-3-5-15-6-4-9/h1-7H,8,14H2
InChIKeyONXOOOQZUFMBPS-UHFFFAOYSA-N
XLogP2.40
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
2-amino-5-bromo-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 61139950
3-[(2-amino-5-bromophenyl)sulfonylmethyl]benzamide
CID 81201482
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936
4-bromo-2-[(2,4-dichlorophenyl)methylsulfonyl]aniline
CID 81207755
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020538
4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 81207746
4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81206692
2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline
CID 81207392

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline?
The IUPAC name of 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline (CID 81207747) is 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline.
What is the SMILES notation for 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline?
The canonical SMILES for 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline is Nc1ccc(Br)cc1S(=O)(=O)Cc1ccncc1.
What is the InChIKey of 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline?
The InChIKey is ONXOOOQZUFMBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-10-1-2-11(14)12(7-10)18(16,17)8-9-3-5-15-6-4-9/h1-7H,8,14H2.
What are the key properties of 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline?
4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline has a molecular weight of 327.20 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81207747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).