3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide

C29H25N3O6S — CID 91511930

IUPAC3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2nccnc2-c2ccc(C(Cc3ccccc3)OC3=COCO3)cc2)cc1
InChIInChI=1S/C29H25N3O6S/c1-20-7-13-24(14-8-20)39(34,35)32-29(33)28-27(30-15-16-31-28)23-11-9-22(10-12-23)25(38-26-18-36-19-37-26)17-21-5-3-2-4-6-21/h2-16,18,25H,17,19H2,1H3,(H,32,33)
InChIKeySRLKUJSXKMVOKM-UHFFFAOYSA-N
MW543.60 g/mol
LogP4.67
Rot. Bonds9

About 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide

3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide (PubChem CID 91511930) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide
PubChem CID91511930
Molecular FormulaC29H25N3O6S
Molecular Weight543.60 g/mol
Exact Mass543.15
IUPAC Name3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2nccnc2-c2ccc(C(Cc3ccccc3)OC3=COCO3)cc2)cc1
InChIInChI=1S/C29H25N3O6S/c1-20-7-13-24(14-8-20)39(34,35)32-29(33)28-27(30-15-16-31-28)23-11-9-22(10-12-23)25(38-26-18-36-19-37-26)17-21-5-3-2-4-6-21/h2-16,18,25H,17,19H2,1H3,(H,32,33)
InChIKeySRLKUJSXKMVOKM-UHFFFAOYSA-N
XLogP4.67
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide
CID 10029067
N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide
CID 157129577

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide?
The IUPAC name of 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide (CID 91511930) is 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide?
The canonical SMILES for 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)c2nccnc2-c2ccc(C(Cc3ccccc3)OC3=COCO3)cc2)cc1.
What is the InChIKey of 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide?
The InChIKey is SRLKUJSXKMVOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-20-7-13-24(14-8-20)39(34,35)32-29(33)28-27(30-15-16-31-28)23-11-9-22(10-12-23)25(38-26-18-36-19-37-26)17-21-5-3-2-4-6-21/h2-16,18,25H,17,19H2,1H3,(H,32,33).
What are the key properties of 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide?
3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]phenyl]-N-(4-methylphenyl)sulfonylpyrazine-2-carboxamide is sourced from PubChem (CID 91511930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).