3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide

C26H21N3O6S — CID 10029067

IUPAC3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2nccnc2-c2ccc(COc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C26H21N3O6S/c1-17-2-9-21(10-3-17)36(31,32)29-26(30)25-24(27-12-13-28-25)19-6-4-18(5-7-19)15-33-20-8-11-22-23(14-20)35-16-34-22/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyICUNYVOXTAVDBY-UHFFFAOYSA-N
MW503.54 g/mol
LogP3.88
Rot. Bonds7

About 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide

3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide (PubChem CID 10029067) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide
PubChem CID10029067
Molecular FormulaC26H21N3O6S
Molecular Weight503.54 g/mol
Exact Mass503.12
IUPAC Name3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2nccnc2-c2ccc(COc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C26H21N3O6S/c1-17-2-9-21(10-3-17)36(31,32)29-26(30)25-24(27-12-13-28-25)19-6-4-18(5-7-19)15-33-20-8-11-22-23(14-20)35-16-34-22/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyICUNYVOXTAVDBY-UHFFFAOYSA-N
XLogP3.88
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide (CID 10029067) is 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)c2nccnc2-c2ccc(COc3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide?
The InChIKey is ICUNYVOXTAVDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-17-2-9-21(10-3-17)36(31,32)29-26(30)25-24(27-12-13-28-25)19-6-4-18(5-7-19)15-33-20-8-11-22-23(14-20)35-16-34-22/h2-14H,15-16H2,1H3,(H,29,30).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide?
3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide is sourced from PubChem (CID 10029067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).