N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

About N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 89180133) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name	N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID	89180133
Molecular Formula	C27H28F3N5O4S
Molecular Weight	575.61 g/mol
Exact Mass	575.18
IUPAC Name	N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILES	C=C/C=C(/CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1)NC
InChI	InChI=1S/C27H28F3N5O4S/c1-3-6-21(31-2)18-34-13-15-35(16-14-34)26(36)20-10-11-22(23(17-20)39-27(28,29)30)33-40(37,38)24-9-4-7-19-8-5-12-32-25(19)24/h3-12,17,31,33H,1,13-16,18H2,2H3/b21-6-
InChIKey	GNHDNRGTKXVBCZ-MPUCSWFWSA-N
XLogP	3.98
TPSA	103.87 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 89180133) is N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is C=C/C=C(/CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1)NC.

What is the InChIKey of N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?

The InChIKey is GNHDNRGTKXVBCZ-MPUCSWFWSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-3-6-21(31-2)18-34-13-15-35(16-14-34)26(36)20-10-11-22(23(17-20)39-27(28,29)30)33-40(37,38)24-9-4-7-19-8-5-12-32-25(19)24/h3-12,17,31,33H,1,13-16,18H2,2H3/b21-6-.

What are the key properties of N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?

N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 575.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 89180133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).