5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride

C12H12BrClN2O3S — CID 103000419

IUPAC5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride
SMILESCn1cc(CCOc2ccc(Br)cc2S(=O)(=O)Cl)cn1
InChIInChI=1S/C12H12BrClN2O3S/c1-16-8-9(7-15-16)4-5-19-11-3-2-10(13)6-12(11)20(14,17)18/h2-3,6-8H,4-5H2,1H3
InChIKeyMXSPIHIAJZAMNK-UHFFFAOYSA-N
MW379.66 g/mol
LogP2.73
Rot. Bonds5

About 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride

5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride (PubChem CID 103000419) has the molecular formula C12H12BrClN2O3S and a molecular weight of 379.66 g/mol. Its IUPAC name is 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride
PubChem CID103000419
Molecular FormulaC12H12BrClN2O3S
Molecular Weight379.66 g/mol
Exact Mass377.94
IUPAC Name5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride
SMILESCn1cc(CCOc2ccc(Br)cc2S(=O)(=O)Cl)cn1
InChIInChI=1S/C12H12BrClN2O3S/c1-16-8-9(7-15-16)4-5-19-11-3-2-10(13)6-12(11)20(14,17)18/h2-3,6-8H,4-5H2,1H3
InChIKeyMXSPIHIAJZAMNK-UHFFFAOYSA-N
XLogP2.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.66
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride (CID 103000419) is 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride is Cn1cc(CCOc2ccc(Br)cc2S(=O)(=O)Cl)cn1.
What is the InChIKey of 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride?
The InChIKey is MXSPIHIAJZAMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3S/c1-16-8-9(7-15-16)4-5-19-11-3-2-10(13)6-12(11)20(14,17)18/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride?
5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride has a molecular weight of 379.66 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 103000419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).