methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate

C25H27NO7S2 — CID 10324277

IUPACmethyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2cc(OC(C)C)ccc2S(=O)(=O)c2ccc(C(C)C)cc2)nc1
InChIInChI=1S/C25H27NO7S2/c1-16(2)18-6-10-21(11-7-18)34(28,29)22-12-9-20(33-17(3)4)14-23(22)35(30,31)24-13-8-19(15-26-24)25(27)32-5/h6-17H,1-5H3
InChIKeyBLVVHQJZALWURG-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.44
Rot. Bonds8

About methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate

methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate (PubChem CID 10324277) has the molecular formula C25H27NO7S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate
PubChem CID10324277
Molecular FormulaC25H27NO7S2
Molecular Weight517.63 g/mol
Exact Mass517.12
IUPAC Namemethyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2cc(OC(C)C)ccc2S(=O)(=O)c2ccc(C(C)C)cc2)nc1
InChIInChI=1S/C25H27NO7S2/c1-16(2)18-6-10-21(11-7-18)34(28,29)22-12-9-20(33-17(3)4)14-23(22)35(30,31)24-13-8-19(15-26-24)25(27)32-5/h6-17H,1-5H3
InChIKeyBLVVHQJZALWURG-UHFFFAOYSA-N
XLogP4.44
TPSA116.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate 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 methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate (CID 10324277) is methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate is COC(=O)c1ccc(S(=O)(=O)c2cc(OC(C)C)ccc2S(=O)(=O)c2ccc(C(C)C)cc2)nc1.
What is the InChIKey of methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate?
The InChIKey is BLVVHQJZALWURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7S2/c1-16(2)18-6-10-21(11-7-18)34(28,29)22-12-9-20(33-17(3)4)14-23(22)35(30,31)24-13-8-19(15-26-24)25(27)32-5/h6-17H,1-5H3.
What are the key properties of methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate?
methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-propan-2-yloxy-2-(4-propan-2-ylphenyl)sulfonylphenyl]sulfonylpyridine-3-carboxylate is sourced from PubChem (CID 10324277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).