tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine

C45H58N2O8S2 — CID 157276630

IUPACtert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c1.Cc1cc(C)c(S(=O)(=O)c2ccc(OC3CCNCC3)cc2)c(C)c1
InChIInChI=1S/C25H33NO5S.C20H25NO3S/c1-17-15-18(2)23(19(3)16-17)32(28,29)22-9-7-20(8-10-22)30-21-11-13-26(14-12-21)24(27)31-25(4,5)6;1-14-12-15(2)20(16(3)13-14)25(22,23)19-6-4-17(5-7-19)24-18-8-10-21-11-9-18/h7-10,15-16,21H,11-14H2,1-6H3;4-7,12-13,18,21H,8-11H2,1-3H3
InChIKeyAZEKOBFPJGDNDP-UHFFFAOYSA-N
MW819.10 g/mol
LogP8.80
Rot. Bonds8

About tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine

tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine (PubChem CID 157276630) has the molecular formula C45H58N2O8S2 and a molecular weight of 819.10 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine
PubChem CID157276630
Molecular FormulaC45H58N2O8S2
Molecular Weight819.10 g/mol
Exact Mass818.36
IUPAC Nametert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c1.Cc1cc(C)c(S(=O)(=O)c2ccc(OC3CCNCC3)cc2)c(C)c1
InChIInChI=1S/C25H33NO5S.C20H25NO3S/c1-17-15-18(2)23(19(3)16-17)32(28,29)22-9-7-20(8-10-22)30-21-11-13-26(14-12-21)24(27)31-25(4,5)6;1-14-12-15(2)20(16(3)13-14)25(22,23)19-6-4-17(5-7-19)24-18-8-10-21-11-9-18/h7-10,15-16,21H,11-14H2,1-6H3;4-7,12-13,18,21H,8-11H2,1-3H3
InChIKeyAZEKOBFPJGDNDP-UHFFFAOYSA-N
XLogP8.80
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.10
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine
CID 159437456
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
CID 90008246
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine?
The IUPAC name of tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine (CID 157276630) is tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine.
What is the SMILES notation for tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine?
The canonical SMILES for tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine is Cc1cc(C)c(S(=O)(=O)c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c1.Cc1cc(C)c(S(=O)(=O)c2ccc(OC3CCNCC3)cc2)c(C)c1.
What is the InChIKey of tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine?
The InChIKey is AZEKOBFPJGDNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S.C20H25NO3S/c1-17-15-18(2)23(19(3)16-17)32(28,29)22-9-7-20(8-10-22)30-21-11-13-26(14-12-21)24(27)31-25(4,5)6;1-14-12-15(2)20(16(3)13-14)25(22,23)19-6-4-17(5-7-19)24-18-8-10-21-11-9-18/h7-10,15-16,21H,11-14H2,1-6H3;4-7,12-13,18,21H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine?
tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine has a molecular weight of 819.10 g/mol, XLogP of 8.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine is sourced from PubChem (CID 157276630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).