N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide

C28H26F3N3O4S — CID 90447694

IUPACN-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide
SMILESC=C/C=C(\C=C/CNS(=O)(=O)c1ccc(F)c2cccnc12)C(=O)N1CCC(O)(c2cccc(F)c2F)CC1
InChIInChI=1S/C28H26F3N3O4S/c1-2-6-19(27(35)34-17-13-28(36,14-18-34)21-9-3-10-23(30)25(21)31)7-4-16-33-39(37,38)24-12-11-22(29)20-8-5-15-32-26(20)24/h2-12,15,33,36H,1,13-14,16-18H2/b7-4-,19-6+
InChIKeyIVCLIMZIJXYMKT-CQKLJWTNSA-N
MW557.59 g/mol
LogP4.11
Rot. Bonds8

About N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide

N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide (PubChem CID 90447694) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide
PubChem CID90447694
Molecular FormulaC28H26F3N3O4S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC NameN-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide
SMILESC=C/C=C(\C=C/CNS(=O)(=O)c1ccc(F)c2cccnc12)C(=O)N1CCC(O)(c2cccc(F)c2F)CC1
InChIInChI=1S/C28H26F3N3O4S/c1-2-6-19(27(35)34-17-13-28(36,14-18-34)21-9-3-10-23(30)25(21)31)7-4-16-33-39(37,38)24-12-11-22(29)20-8-5-15-32-26(20)24/h2-12,15,33,36H,1,13-14,16-18H2/b7-4-,19-6+
InChIKeyIVCLIMZIJXYMKT-CQKLJWTNSA-N
XLogP4.11
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide?
The IUPAC name of N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide (CID 90447694) is N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide.
What is the SMILES notation for N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide?
The canonical SMILES for N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide is C=C/C=C(\C=C/CNS(=O)(=O)c1ccc(F)c2cccnc12)C(=O)N1CCC(O)(c2cccc(F)c2F)CC1.
What is the InChIKey of N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide?
The InChIKey is IVCLIMZIJXYMKT-CQKLJWTNSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c1-2-6-19(27(35)34-17-13-28(36,14-18-34)21-9-3-10-23(30)25(21)31)7-4-16-33-39(37,38)24-12-11-22(29)20-8-5-15-32-26(20)24/h2-12,15,33,36H,1,13-14,16-18H2/b7-4-,19-6+.
What are the key properties of N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide?
N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide has a molecular weight of 557.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]hepta-2,4,6-trienyl]-5-fluoroquinoline-8-sulfonamide is sourced from PubChem (CID 90447694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).