4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline

C13H16BrN3O2S — CID 81207746

IUPAC4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCCn1nc(C)cc1CS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H16BrN3O2S/c1-3-17-11(6-9(2)16-17)8-20(18,19)13-7-10(14)4-5-12(13)15/h4-7H,3,8,15H2,1-2H3
InChIKeyJZDFZEWQSOXDRW-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.53
Rot. Bonds4

About 4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline

4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline (PubChem CID 81207746) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
PubChem CID81207746
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCCn1nc(C)cc1CS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H16BrN3O2S/c1-3-17-11(6-9(2)16-17)8-20(18,19)13-7-10(14)4-5-12(13)15/h4-7H,3,8,15H2,1-2H3
InChIKeyJZDFZEWQSOXDRW-UHFFFAOYSA-N
XLogP2.53
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.53
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

3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline
CID 81190186
3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 81181970
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline
CID 81207747
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936
4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline
CID 81184624
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81206692
2-amino-5-bromo-N-(2,5-dimethylpyrazol-3-yl)benzenesulfonamide
CID 54888796
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
1-(2,5-dibromophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002899
2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]acetic acid
CID 25248551

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline?
The IUPAC name of 4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline (CID 81207746) is 4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline?
The canonical SMILES for 4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline is CCn1nc(C)cc1CS(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline?
The InChIKey is JZDFZEWQSOXDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-3-17-11(6-9(2)16-17)8-20(18,19)13-7-10(14)4-5-12(13)15/h4-7H,3,8,15H2,1-2H3.
What are the key properties of 4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline?
4-bromo-2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline has a molecular weight of 358.26 g/mol, XLogP of 2.53, 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-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81207746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).