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

C27H23F3N4O4S — CID 59635215

IUPACN-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C27H23F3N4O4S/c28-27(29,30)38-23-8-2-1-7-22(23)33-15-17-34(18-16-33)26(35)20-10-12-21(13-11-20)32-39(36,37)24-9-3-5-19-6-4-14-31-25(19)24/h1-14,32H,15-18H2
InChIKeyLUHWUXQTFGUCNI-UHFFFAOYSA-N
MW556.57 g/mol
LogP4.90
Rot. Bonds6

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

N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635215) has the molecular formula C27H23F3N4O4S and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59635215
Molecular FormulaC27H23F3N4O4S
Molecular Weight556.57 g/mol
Exact Mass556.14
IUPAC NameN-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C27H23F3N4O4S/c28-27(29,30)38-23-8-2-1-7-22(23)33-15-17-34(18-16-33)26(35)20-10-12-21(13-11-20)32-39(36,37)24-9-3-5-19-6-4-14-31-25(19)24/h1-14,32H,15-18H2
InChIKeyLUHWUXQTFGUCNI-UHFFFAOYSA-N
XLogP4.90
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(2-ethylphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635273
N-[4-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505232
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 174841950
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
N-[4-[4-[1-(2-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404667
N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 163609644
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634956
N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634993
2-fluoro-N-[4-(4-quinolin-8-yloxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 121157276

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635215) is N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is LUHWUXQTFGUCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4S/c28-27(29,30)38-23-8-2-1-7-22(23)33-15-17-34(18-16-33)26(35)20-10-12-21(13-11-20)32-39(36,37)24-9-3-5-19-6-4-14-31-25(19)24/h1-14,32H,15-18H2.
What are the key properties of N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 556.57 g/mol, XLogP of 4.90, 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-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).