2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide

C22H23F3N4O4S — CID 171647781

IUPAC2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIInChI=1S/C22H23F3N4O4S/c23-22(24,25)16-2-1-3-17(13-16)28-8-10-29(11-9-28)21(31)14-26-34(32,33)18-5-6-19-15(12-18)4-7-20(30)27-19/h1-3,5-6,12-13,26H,4,7-11,14H2,(H,27,30)
InChIKeyISGZCONCJSHTJM-UHFFFAOYSA-N
MW496.51 g/mol
LogP2.22
Rot. Bonds5

About 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide

2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 171647781) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID171647781
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIInChI=1S/C22H23F3N4O4S/c23-22(24,25)16-2-1-3-17(13-16)28-8-10-29(11-9-28)21(31)14-26-34(32,33)18-5-6-19-15(12-18)4-7-20(30)27-19/h1-3,5-6,12-13,26H,4,7-11,14H2,(H,27,30)
InChIKeyISGZCONCJSHTJM-UHFFFAOYSA-N
XLogP2.22
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 51200460
5-bromo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 15993267
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3240670
3-chloro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 33233825
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55339531
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 17192965
1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one
CID 50784546
N-(2-hydroxyethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 96667560
N-[2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 56545723
3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27993658
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110370943
N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92707499

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 171647781) is 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)NCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1.
What is the InChIKey of 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is ISGZCONCJSHTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c23-22(24,25)16-2-1-3-17(13-16)28-8-10-29(11-9-28)21(31)14-26-34(32,33)18-5-6-19-15(12-18)4-7-20(30)27-19/h1-3,5-6,12-13,26H,4,7-11,14H2,(H,27,30).
What are the key properties of 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 496.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 171647781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).