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

C28H22F4N4O5S — CID 57410090

IUPACN-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C28H22F4N4O5S/c29-21-8-2-1-7-20(21)27(38)36-15-13-35(14-16-36)26(37)19-10-11-22(23(17-19)41-28(30,31)32)34-42(39,40)24-9-3-5-18-6-4-12-33-25(18)24/h1-12,17,34H,13-16H2
InChIKeyWXSXOKQZIYCYOR-UHFFFAOYSA-N
MW602.57 g/mol
LogP4.67
Rot. Bonds6

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

N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 57410090) has the molecular formula C28H22F4N4O5S and a molecular weight of 602.57 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID57410090
Molecular FormulaC28H22F4N4O5S
Molecular Weight602.57 g/mol
Exact Mass602.12
IUPAC NameN-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C28H22F4N4O5S/c29-21-8-2-1-7-20(21)27(38)36-15-13-35(14-16-36)26(37)19-10-11-22(23(17-19)41-28(30,31)32)34-42(39,40)24-9-3-5-18-6-4-12-33-25(18)24/h1-12,17,34H,13-16H2
InChIKeyWXSXOKQZIYCYOR-UHFFFAOYSA-N
XLogP4.67
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 57410090) is N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is WXSXOKQZIYCYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O5S/c29-21-8-2-1-7-20(21)27(38)36-15-13-35(14-16-36)26(37)19-10-11-22(23(17-19)41-28(30,31)32)34-42(39,40)24-9-3-5-18-6-4-12-33-25(18)24/h1-12,17,34H,13-16H2.
What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 602.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).