2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine

C20H13Cl2N3O4S2 — CID 155529185

IUPAC2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3cccc(Cl)c3)cc(Cl)cn12
InChIInChI=1S/C20H13Cl2N3O4S2/c21-13-5-4-6-15(9-13)30-18-10-14(22)11-24-19(18)23-17(20(24)25(26)27)12-31(28,29)16-7-2-1-3-8-16/h1-11H,12H2
InChIKeyWEBUTDFDHHTURV-UHFFFAOYSA-N
MW494.38 g/mol
LogP5.67
Rot. Bonds6

About 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine

2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine (PubChem CID 155529185) has the molecular formula C20H13Cl2N3O4S2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine
PubChem CID155529185
Molecular FormulaC20H13Cl2N3O4S2
Molecular Weight494.38 g/mol
Exact Mass492.97
IUPAC Name2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3cccc(Cl)c3)cc(Cl)cn12
InChIInChI=1S/C20H13Cl2N3O4S2/c21-13-5-4-6-15(9-13)30-18-10-14(22)11-24-19(18)23-17(20(24)25(26)27)12-31(28,29)16-7-2-1-3-8-16/h1-11H,12H2
InChIKeyWEBUTDFDHHTURV-UHFFFAOYSA-N
XLogP5.67
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine 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-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine?
The IUPAC name of 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine (CID 155529185) is 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine is O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3cccc(Cl)c3)cc(Cl)cn12.
What is the InChIKey of 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine?
The InChIKey is WEBUTDFDHHTURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O4S2/c21-13-5-4-6-15(9-13)30-18-10-14(22)11-24-19(18)23-17(20(24)25(26)27)12-31(28,29)16-7-2-1-3-8-16/h1-11H,12H2.
What are the key properties of 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine?
2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine has a molecular weight of 494.38 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-6-chloro-8-(3-chlorophenyl)sulfanyl-3-nitroimidazo[1,2-a]pyridine is sourced from PubChem (CID 155529185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).