4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide

C23H23N3O5S — CID 142537152

IUPAC4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CC4)nc3)n2)cc1
InChIInChI=1S/C23H23N3O5S/c1-32(28,29)26-23(27)18-9-7-17(8-10-18)15-31-22-4-2-3-20(25-22)19-11-12-21(24-13-19)30-14-16-5-6-16/h2-4,7-13,16H,5-6,14-15H2,1H3,(H,26,27)
InChIKeyFSVFUYLZAWSFEU-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.20
Rot. Bonds9

About 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide

4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide (PubChem CID 142537152) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide
PubChem CID142537152
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CC4)nc3)n2)cc1
InChIInChI=1S/C23H23N3O5S/c1-32(28,29)26-23(27)18-9-7-17(8-10-18)15-31-22-4-2-3-20(25-22)19-11-12-21(24-13-19)30-14-16-5-6-16/h2-4,7-13,16H,5-6,14-15H2,1H3,(H,26,27)
InChIKeyFSVFUYLZAWSFEU-UHFFFAOYSA-N
XLogP3.20
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide (CID 142537152) is 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CC4)nc3)n2)cc1.
What is the InChIKey of 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide?
The InChIKey is FSVFUYLZAWSFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-32(28,29)26-23(27)18-9-7-17(8-10-18)15-31-22-4-2-3-20(25-22)19-11-12-21(24-13-19)30-14-16-5-6-16/h2-4,7-13,16H,5-6,14-15H2,1H3,(H,26,27).
What are the key properties of 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide?
4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide has a molecular weight of 453.52 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-pyridinyl]oxymethyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 142537152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).