tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate

C26H35ClN2O6S — CID 169274965

IUPACtert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate
SMILESCOc1ccc(Cl)cc1CCN1CCN(C(=O)OC(C)(C)C)[C@H](COc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C26H35ClN2O6S/c1-26(2,3)35-25(30)29-15-14-28(13-12-19-16-20(27)6-11-24(19)33-4)17-21(29)18-34-22-7-9-23(10-8-22)36(5,31)32/h6-11,16,21H,12-15,17-18H2,1-5H3/t21-/m0/s1
InChIKeyCPXNPERVOIMJMR-NRFANRHFSA-N
MW539.09 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate

tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate (PubChem CID 169274965) has the molecular formula C26H35ClN2O6S and a molecular weight of 539.09 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate
PubChem CID169274965
Molecular FormulaC26H35ClN2O6S
Molecular Weight539.09 g/mol
Exact Mass538.19
IUPAC Nametert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate
SMILESCOc1ccc(Cl)cc1CCN1CCN(C(=O)OC(C)(C)C)[C@H](COc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C26H35ClN2O6S/c1-26(2,3)35-25(30)29-15-14-28(13-12-19-16-20(27)6-11-24(19)33-4)17-21(29)18-34-22-7-9-23(10-8-22)36(5,31)32/h6-11,16,21H,12-15,17-18H2,1-5H3/t21-/m0/s1
InChIKeyCPXNPERVOIMJMR-NRFANRHFSA-N
XLogP4.29
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.09
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(3S)-1-[2-[5-chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
CID 164906203
1-[2-[5-Chloro-2-(difluoromethoxy)phenyl]ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
CID 169274949
tert-butyl (2R)-4-[2-(3-chloro-4-chlorosulfonylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dimethylpiperazin-1-ium-1-carboxylate
CID 178149891
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345
2-(3-Chloro-4-fluorophenyl)-4-[3-(4-methylsulfonylphenoxy)propyl]morpholine
CID 60229744
Tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate
CID 70674666
(3R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-ium-1-carboxylate
CID 87647982
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 90723702
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
CID 164906090
(2S,5S)-1-[2-(3-chlorophenyl)ethyl]-2-methyl-5-[(4-methylsulfonylphenoxy)methyl]piperazine
CID 164906114
(3S)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 164906154
(3R)-1-[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 164906286

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate (CID 169274965) is tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate is COc1ccc(Cl)cc1CCN1CCN(C(=O)OC(C)(C)C)[C@H](COc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate?
The InChIKey is CPXNPERVOIMJMR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35ClN2O6S/c1-26(2,3)35-25(30)29-15-14-28(13-12-19-16-20(27)6-11-24(19)33-4)17-21(29)18-34-22-7-9-23(10-8-22)36(5,31)32/h6-11,16,21H,12-15,17-18H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate?
tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate has a molecular weight of 539.09 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-(5-chloro-2-methoxyphenyl)ethyl]-2-[(4-methylsulfonylphenoxy)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 169274965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).