4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline

C11H12BrN3O2S — CID 81206692

IUPAC4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CCn1cccn1
InChIInChI=1S/C11H12BrN3O2S/c12-9-2-3-10(13)11(8-9)18(16,17)7-6-15-5-1-4-14-15/h1-5,8H,6-7,13H2
InChIKeyIVBHAYZLBQMYPP-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.70
Rot. Bonds4

About 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline

4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline (PubChem CID 81206692) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline
PubChem CID81206692
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CCn1cccn1
InChIInChI=1S/C11H12BrN3O2S/c12-9-2-3-10(13)11(8-9)18(16,17)7-6-15-5-1-4-14-15/h1-5,8H,6-7,13H2
InChIKeyIVBHAYZLBQMYPP-UHFFFAOYSA-N
XLogP1.70
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81190821
2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81182267
5-fluoro-2-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81185064
2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176183
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020538
4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline
CID 81207747
3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 114379310
2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61494708
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 81207746
5-(2-amino-5-bromophenyl)sulfonylpentanenitrile
CID 81207331

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline?
The IUPAC name of 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline (CID 81206692) is 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline.
What is the SMILES notation for 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline?
The canonical SMILES for 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline is Nc1ccc(Br)cc1S(=O)(=O)CCn1cccn1.
What is the InChIKey of 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline?
The InChIKey is IVBHAYZLBQMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c12-9-2-3-10(13)11(8-9)18(16,17)7-6-15-5-1-4-14-15/h1-5,8H,6-7,13H2.
What are the key properties of 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline?
4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline has a molecular weight of 330.21 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline is sourced from PubChem (CID 81206692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).