N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide

C28H28ClF2N3O5S — CID 123812004

About N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide

N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 123812004) has the molecular formula C28H28ClF2N3O5S and a molecular weight of 592.06 g/mol. Its IUPAC name is N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide
• PubChem CID: 123812004
• Molecular Formula: C28H28ClF2N3O5S
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.14
• IUPAC Name: N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide
• SMILES: CC=CC(Cl)=C(C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2OC(F)F)CC1
• InChI: InChI=1S/C28H28ClF2N3O5S/c1-3-6-22(29)18(2)28(36)12-15-34(16-13-28)26(35)21-11-10-20(17-23(21)39-27(30)31)33-40(37,38)24-9-4-7-19-8-5-14-32-25(19)24/h3-11,14,17,27,33,36H,12-13,15-16H2,1-2H3
• InChIKey: WMEDNEJTENEUFM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 123812004) is N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide is CC=CC(Cl)=C(C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2OC(F)F)CC1.

What is the InChIKey of N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide?

The InChIKey is WMEDNEJTENEUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O5S/c1-3-6-22(29)18(2)28(36)12-15-34(16-13-28)26(35)21-11-10-20(17-23(21)39-27(30)31)33-40(37,38)24-9-4-7-19-8-5-14-32-25(19)24/h3-11,14,17,27,33,36H,12-13,15-16H2,1-2H3.

What are the key properties of N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide?

N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 592.06 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-chlorohexa-2,4-dien-2-yl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 123812004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).