N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide

C30H28FN3O6S — CID 68951256

About N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide

N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide (PubChem CID 68951256) has the molecular formula C30H28FN3O6S and a molecular weight of 577.63 g/mol. Its IUPAC name is N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide
• PubChem CID: 68951256
• Molecular Formula: C30H28FN3O6S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.17
• IUPAC Name: N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide
• SMILES: COc1ccc(N(Cc2cccnc2)c2ccc(C(=O)NS(=O)(=O)c3cccc(F)c3)cc2)cc1OC1CCCO1
• InChI: InChI=1S/C30H28FN3O6S/c1-38-27-14-13-25(18-28(27)40-29-8-4-16-39-29)34(20-21-5-3-15-32-19-21)24-11-9-22(10-12-24)30(35)33-41(36,37)26-7-2-6-23(31)17-26/h2-3,5-7,9-15,17-19,29H,4,8,16,20H2,1H3,(H,33,35)
• InChIKey: GNZKDUVJTHQSPL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide?

The IUPAC name of N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide (CID 68951256) is N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide.

What is the SMILES notation for N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide?

The canonical SMILES for N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide is COc1ccc(N(Cc2cccnc2)c2ccc(C(=O)NS(=O)(=O)c3cccc(F)c3)cc2)cc1OC1CCCO1.

What is the InChIKey of N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide?

The InChIKey is GNZKDUVJTHQSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O6S/c1-38-27-14-13-25(18-28(27)40-29-8-4-16-39-29)34(20-21-5-3-15-32-19-21)24-11-9-22(10-12-24)30(35)33-41(36,37)26-7-2-6-23(31)17-26/h2-3,5-7,9-15,17-19,29H,4,8,16,20H2,1H3,(H,33,35).

What are the key properties of N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide?

N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide has a molecular weight of 577.63 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)sulfonyl-4-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzamide is sourced from PubChem (CID 68951256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).