N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H22F3N5O4S — CID 134404574

IUPACN-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H22F3N5O4S/c28-27(29,30)20-8-11-22(32-17-20)26(37)35-15-13-34(14-16-35)25(36)19-6-9-21(10-7-19)33-40(38,39)23-5-1-3-18-4-2-12-31-24(18)23/h1-12,17,33H,13-16H2
InChIKeySYPZRZBDGYHNPR-UHFFFAOYSA-N
MW569.57 g/mol
LogP4.05
Rot. Bonds5

About N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 134404574) has the molecular formula C27H22F3N5O4S and a molecular weight of 569.57 g/mol. Its IUPAC name is N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID134404574
Molecular FormulaC27H22F3N5O4S
Molecular Weight569.57 g/mol
Exact Mass569.13
IUPAC NameN-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C27H22F3N5O4S/c28-27(29,30)20-8-11-22(32-17-20)26(37)35-15-13-34(14-16-35)25(36)19-6-9-21(10-7-19)33-40(38,39)23-5-1-3-18-4-2-12-31-24(18)23/h1-12,17,33H,13-16H2
InChIKeySYPZRZBDGYHNPR-UHFFFAOYSA-N
XLogP4.05
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 134404574) is N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is SYPZRZBDGYHNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O4S/c28-27(29,30)20-8-11-22(32-17-20)26(37)35-15-13-34(14-16-35)25(36)19-6-9-21(10-7-19)33-40(38,39)23-5-1-3-18-4-2-12-31-24(18)23/h1-12,17,33H,13-16H2.
What are the key properties of N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 569.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 134404574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).