N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

C29H27F3N4O6S — CID 174841950

IUPACN-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(OC(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C29H27F3N4O6S/c1-40-23-11-9-21(18-25(23)41-2)35-13-15-36(16-14-35)28(37)20-8-10-22(24(17-20)42-29(30,31)32)34-43(38,39)26-7-3-5-19-6-4-12-33-27(19)26/h3-12,17-18,34H,13-16H2,1-2H3
InChIKeyJNWGPSMXCOBXJK-UHFFFAOYSA-N
MW616.62 g/mol
LogP4.91
Rot. Bonds8

About N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 174841950) has the molecular formula C29H27F3N4O6S and a molecular weight of 616.62 g/mol. Its IUPAC name is N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID174841950
Molecular FormulaC29H27F3N4O6S
Molecular Weight616.62 g/mol
Exact Mass616.16
IUPAC NameN-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(OC(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C29H27F3N4O6S/c1-40-23-11-9-21(18-25(23)41-2)35-13-15-36(16-14-35)28(37)20-8-10-22(24(17-20)42-29(30,31)32)34-43(38,39)26-7-3-5-19-6-4-12-33-27(19)26/h3-12,17-18,34H,13-16H2,1-2H3
InChIKeyJNWGPSMXCOBXJK-UHFFFAOYSA-N
XLogP4.91
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 89180133
N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635215
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504938
N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 174842433
N-[2-methoxy-4-[4-(2-phenylpropyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505028
oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 134404515
N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404548

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 174841950) is N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(OC(F)(F)F)c3)CC2)cc1OC.
What is the InChIKey of N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is JNWGPSMXCOBXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O6S/c1-40-23-11-9-21(18-25(23)41-2)35-13-15-36(16-14-35)28(37)20-8-10-22(24(17-20)42-29(30,31)32)34-43(38,39)26-7-3-5-19-6-4-12-33-27(19)26/h3-12,17-18,34H,13-16H2,1-2H3.
What are the key properties of N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 616.62 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 174841950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).