[6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate

C36H32F12N4O12S2 — CID 21454964

IUPAC[6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C3C(=O)N(C(=O)C(F)(F)F)C(C4CCC(OS(=O)(=O)c5ccc(C)cc5)CN4C(=O)C(F)(F)F)C(=O)N3C(=O)C(F)(F)F)N(C(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C36H32F12N4O12S2/c1-17-3-9-21(10-4-17)65(59,60)63-19-7-13-23(49(15-19)29(55)33(37,38)39)25-27(53)52(32(58)36(46,47)48)26(28(54)51(25)31(57)35(43,44)45)24-14-8-20(16-50(24)30(56)34(40,41)42)64-66(61,62)22-11-5-18(2)6-12-22/h3-6,9-12,19-20,23-26H,7-8,13-16H2,1-2H3
InChIKeyZYNRABIMGQBARW-UHFFFAOYSA-N
MW1004.78 g/mol
LogP3.84
Rot. Bonds8

About [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate

[6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate (PubChem CID 21454964) has the molecular formula C36H32F12N4O12S2 and a molecular weight of 1004.78 g/mol. Its IUPAC name is [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate
PubChem CID21454964
Molecular FormulaC36H32F12N4O12S2
Molecular Weight1004.78 g/mol
Exact Mass1004.13
IUPAC Name[6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C3C(=O)N(C(=O)C(F)(F)F)C(C4CCC(OS(=O)(=O)c5ccc(C)cc5)CN4C(=O)C(F)(F)F)C(=O)N3C(=O)C(F)(F)F)N(C(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C36H32F12N4O12S2/c1-17-3-9-21(10-4-17)65(59,60)63-19-7-13-23(49(15-19)29(55)33(37,38)39)25-27(53)52(32(58)36(46,47)48)26(28(54)51(25)31(57)35(43,44)45)24-14-8-20(16-50(24)30(56)34(40,41)42)64-66(61,62)22-11-5-18(2)6-12-22/h3-6,9-12,19-20,23-26H,7-8,13-16H2,1-2H3
InChIKeyZYNRABIMGQBARW-UHFFFAOYSA-N
XLogP3.84
TPSA202.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.78
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
CID 87450011
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
CID 86662709
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919
[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate
CID 177051957
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772

Frequently Asked Questions

What is the IUPAC name of [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate (CID 21454964) is [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(C3C(=O)N(C(=O)C(F)(F)F)C(C4CCC(OS(=O)(=O)c5ccc(C)cc5)CN4C(=O)C(F)(F)F)C(=O)N3C(=O)C(F)(F)F)N(C(=O)C(F)(F)F)C2)cc1.
What is the InChIKey of [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is ZYNRABIMGQBARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F12N4O12S2/c1-17-3-9-21(10-4-17)65(59,60)63-19-7-13-23(49(15-19)29(55)33(37,38)39)25-27(53)52(32(58)36(46,47)48)26(28(54)51(25)31(57)35(43,44)45)24-14-8-20(16-50(24)30(56)34(40,41)42)64-66(61,62)22-11-5-18(2)6-12-22/h3-6,9-12,19-20,23-26H,7-8,13-16H2,1-2H3.
What are the key properties of [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate?
[6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 1004.78 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[5-(4-methylphenyl)sulfonyloxy-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]-3,6-dioxo-1,4-bis(2,2,2-trifluoroacetyl)piperazin-2-yl]-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 21454964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).