[2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate

C23H26F3N3O4S — CID 91609536

IUPAC[2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S(=O)(=O)N2c3cccc(N4CCNCC4)c3CCC2(C)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-16-6-8-17(9-7-16)34(31,32)29-20-5-3-4-19(28-14-12-27-13-15-28)18(20)10-11-22(29,2)33-21(30)23(24,25)26/h3-9,27H,10-15H2,1-2H3
InChIKeyMBMUGTZYEYHOGB-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.37
Rot. Bonds4

About [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate

[2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 91609536) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate
PubChem CID91609536
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name[2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S(=O)(=O)N2c3cccc(N4CCNCC4)c3CCC2(C)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-16-6-8-17(9-7-16)34(31,32)29-20-5-3-4-19(28-14-12-27-13-15-28)18(20)10-11-22(29,2)33-21(30)23(24,25)26/h3-9,27H,10-15H2,1-2H3
InChIKeyMBMUGTZYEYHOGB-UHFFFAOYSA-N
XLogP3.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate (CID 91609536) is [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate is Cc1ccc(S(=O)(=O)N2c3cccc(N4CCNCC4)c3CCC2(C)OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is MBMUGTZYEYHOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-16-6-8-17(9-7-16)34(31,32)29-20-5-3-4-19(28-14-12-27-13-15-28)18(20)10-11-22(29,2)33-21(30)23(24,25)26/h3-9,27H,10-15H2,1-2H3.
What are the key properties of [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate?
[2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 497.54 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91609536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).