2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride

C14H13BrClNO3S — CID 104796598

IUPAC2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(OCc2ccc(Br)cn2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H13BrClNO3S/c1-9-5-10(2)14(13(6-9)21(16,18)19)20-8-12-4-3-11(15)7-17-12/h3-7H,8H2,1-2H3
InChIKeyMHHNDDAFJUXJPJ-UHFFFAOYSA-N
MW390.69 g/mol
LogP3.97
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride

2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride (PubChem CID 104796598) has the molecular formula C14H13BrClNO3S and a molecular weight of 390.69 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride
PubChem CID104796598
Molecular FormulaC14H13BrClNO3S
Molecular Weight390.69 g/mol
Exact Mass388.95
IUPAC Name2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(OCc2ccc(Br)cn2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H13BrClNO3S/c1-9-5-10(2)14(13(6-9)21(16,18)19)20-8-12-4-3-11(15)7-17-12/h3-7H,8H2,1-2H3
InChIKeyMHHNDDAFJUXJPJ-UHFFFAOYSA-N
XLogP3.97
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl 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 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride (CID 104796598) is 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride is Cc1cc(C)c(OCc2ccc(Br)cn2)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride?
The InChIKey is MHHNDDAFJUXJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3S/c1-9-5-10(2)14(13(6-9)21(16,18)19)20-8-12-4-3-11(15)7-17-12/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride?
2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride has a molecular weight of 390.69 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 104796598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).