N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H24F3N5O5S — CID 59635006

IUPACN-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cccnc3C(F)(F)F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H24F3N5O5S/c1-41-22-17-19(9-10-21(22)34-42(39,40)23-8-2-5-18-6-3-11-32-24(18)23)26(37)35-13-15-36(16-14-35)27(38)20-7-4-12-33-25(20)28(29,30)31/h2-12,17,34H,13-16H2,1H3
InChIKeyGPABPRZXSDWGKB-UHFFFAOYSA-N
MW599.59 g/mol
LogP4.06
Rot. Bonds6

About N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635006) has the molecular formula C28H24F3N5O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59635006
Molecular FormulaC28H24F3N5O5S
Molecular Weight599.59 g/mol
Exact Mass599.15
IUPAC NameN-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cccnc3C(F)(F)F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H24F3N5O5S/c1-41-22-17-19(9-10-21(22)34-42(39,40)23-8-2-5-18-6-3-11-32-24(18)23)26(37)35-13-15-36(16-14-35)27(38)20-7-4-12-33-25(20)28(29,30)31/h2-12,17,34H,13-16H2,1H3
InChIKeyGPABPRZXSDWGKB-UHFFFAOYSA-N
XLogP4.06
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635006) is N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cc(C(=O)N2CCN(C(=O)c3cccnc3C(F)(F)F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is GPABPRZXSDWGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O5S/c1-41-22-17-19(9-10-21(22)34-42(39,40)23-8-2-5-18-6-3-11-32-24(18)23)26(37)35-13-15-36(16-14-35)27(38)20-7-4-12-33-25(20)28(29,30)31/h2-12,17,34H,13-16H2,1H3.
What are the key properties of N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 599.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).