N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide

C29H26F3N3O4S — CID 146582637

About N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 146582637) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 146582637
• Molecular Formula: C29H26F3N3O4S
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.16
• IUPAC Name: N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC2(C/C=C/C=C\C=C(\C(F)(F)F)O2)CC1
• InChI: InChI=1S/C29H26F3N3O4S/c30-29(31,32)25-10-3-1-2-4-15-28(39-25)16-19-35(20-17-28)27(36)22-11-13-23(14-12-22)34-40(37,38)24-9-5-7-21-8-6-18-33-26(21)24/h1-14,18,34H,15-17,19-20H2/b3-1-,4-2+,25-10-
• InChIKey: UILOIADRNRCXBK-XLZQZKROSA-N
• XLogP: 5.99
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide (CID 146582637) is N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC2(C/C=C/C=C\C=C(\C(F)(F)F)O2)CC1.

What is the InChIKey of N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is UILOIADRNRCXBK-XLZQZKROSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c30-29(31,32)25-10-3-1-2-4-15-28(39-25)16-19-35(20-17-28)27(36)22-11-13-23(14-12-22)34-40(37,38)24-9-5-7-21-8-6-18-33-26(21)24/h1-14,18,34H,15-17,19-20H2/b3-1-,4-2+,25-10-.

What are the key properties of N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 569.61 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 146582637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).