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

C30H29F3N4O6S — CID 174841951

IUPACN-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(OC(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C30H29F3N4O6S/c1-41-24-11-8-20(17-26(24)42-2)19-36-13-15-37(16-14-36)29(38)22-9-10-23(25(18-22)43-30(31,32)33)35-44(39,40)27-7-3-5-21-6-4-12-34-28(21)27/h3-12,17-18,35H,13-16,19H2,1-2H3
InChIKeyBRLKBHBECAATAY-UHFFFAOYSA-N
MW630.65 g/mol
LogP4.91
Rot. Bonds9

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

N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 174841951) has the molecular formula C30H29F3N4O6S and a molecular weight of 630.65 g/mol. Its IUPAC name is N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID174841951
Molecular FormulaC30H29F3N4O6S
Molecular Weight630.65 g/mol
Exact Mass630.18
IUPAC NameN-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(OC(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C30H29F3N4O6S/c1-41-24-11-8-20(17-26(24)42-2)19-36-13-15-37(16-14-36)29(38)22-9-10-23(25(18-22)43-30(31,32)33)35-44(39,40)27-7-3-5-21-6-4-12-34-28(21)27/h3-12,17-18,35H,13-16,19H2,1-2H3
InChIKeyBRLKBHBECAATAY-UHFFFAOYSA-N
XLogP4.91
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 174841951) is N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is COc1ccc(CN2CCN(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)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is BRLKBHBECAATAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O6S/c1-41-24-11-8-20(17-26(24)42-2)19-36-13-15-37(16-14-36)29(38)22-9-10-23(25(18-22)43-30(31,32)33)35-44(39,40)27-7-3-5-21-6-4-12-34-28(21)27/h3-12,17-18,35H,13-16,19H2,1-2H3.
What are the key properties of N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 630.65 g/mol, XLogP of 4.91, 9 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)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 174841951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).