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

C27H22F3N5O5S — CID 57411754

IUPACN-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccncc1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H22F3N5O5S/c28-27(29,30)40-22-17-20(26(37)35-15-13-34(14-16-35)25(36)19-8-11-31-12-9-19)6-7-21(22)33-41(38,39)23-5-1-3-18-4-2-10-32-24(18)23/h1-12,17,33H,13-16H2
InChIKeyQUGZDYHEOXRGKU-UHFFFAOYSA-N
MW585.56 g/mol
LogP3.93
Rot. Bonds6

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

N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 57411754) has the molecular formula C27H22F3N5O5S and a molecular weight of 585.56 g/mol. Its IUPAC name is N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID57411754
Molecular FormulaC27H22F3N5O5S
Molecular Weight585.56 g/mol
Exact Mass585.13
IUPAC NameN-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccncc1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H22F3N5O5S/c28-27(29,30)40-22-17-20(26(37)35-15-13-34(14-16-35)25(36)19-8-11-31-12-9-19)6-7-21(22)33-41(38,39)23-5-1-3-18-4-2-10-32-24(18)23/h1-12,17,33H,13-16H2
InChIKeyQUGZDYHEOXRGKU-UHFFFAOYSA-N
XLogP3.93
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 57411754) is N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is O=C(c1ccncc1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is QUGZDYHEOXRGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O5S/c28-27(29,30)40-22-17-20(26(37)35-15-13-34(14-16-35)25(36)19-8-11-31-12-9-19)6-7-21(22)33-41(38,39)23-5-1-3-18-4-2-10-32-24(18)23/h1-12,17,33H,13-16H2.
What are the key properties of N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 585.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57411754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).