4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline

C12H14BrN3O2S — CID 103020538

IUPAC4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
SMILESCn1cc(CCS(=O)(=O)c2cc(Br)ccc2N)cn1
InChIInChI=1S/C12H14BrN3O2S/c1-16-8-9(7-15-16)4-5-19(17,18)12-6-10(13)2-3-11(12)14/h2-3,6-8H,4-5,14H2,1H3
InChIKeyRSHAJOCVDSQLHQ-UHFFFAOYSA-N
MW344.23 g/mol
LogP1.78
Rot. Bonds4

About 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline

4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline (PubChem CID 103020538) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
PubChem CID103020538
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
SMILESCn1cc(CCS(=O)(=O)c2cc(Br)ccc2N)cn1
InChIInChI=1S/C12H14BrN3O2S/c1-16-8-9(7-15-16)4-5-19(17,18)12-6-10(13)2-3-11(12)14/h2-3,6-8H,4-5,14H2,1H3
InChIKeyRSHAJOCVDSQLHQ-UHFFFAOYSA-N
XLogP1.78
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020458
4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103013722
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline
CID 103003195
2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61350401
1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 82703777
5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride
CID 103000419
4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole
CID 126828702
2,4-dibromo-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47305787
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
4-bromo-2-(pyridin-4-ylmethylsulfonyl)aniline
CID 81207747
4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline
CID 107914496
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole
CID 126828704

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
The IUPAC name of 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline (CID 103020538) is 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
The canonical SMILES for 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline is Cn1cc(CCS(=O)(=O)c2cc(Br)ccc2N)cn1.
What is the InChIKey of 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
The InChIKey is RSHAJOCVDSQLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-16-8-9(7-15-16)4-5-19(17,18)12-6-10(13)2-3-11(12)14/h2-3,6-8H,4-5,14H2,1H3.
What are the key properties of 4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline has a molecular weight of 344.23 g/mol, XLogP of 1.78, 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-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 103020538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).