[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate

C24H30FN3O4S — CID 58850360

IUPAC[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CNCCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H30FN3O4S/c1-18-16-26-13-14-27(18)24(29)32-17-21-9-6-12-23(19-7-5-8-20(25)15-19)28(21)33(30,31)22-10-3-2-4-11-22/h2-5,7-8,10-11,15,18,21,23,26H,6,9,12-14,16-17H2,1H3/t18-,21+,23-/m0/s1
InChIKeyCIEPOBFBMNIZQU-ZEYPLWLESA-N
MW475.59 g/mol
LogP3.54
Rot. Bonds5

About [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate

[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate (PubChem CID 58850360) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate
PubChem CID58850360
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Name[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CNCCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H30FN3O4S/c1-18-16-26-13-14-27(18)24(29)32-17-21-9-6-12-23(19-7-5-8-20(25)15-19)28(21)33(30,31)22-10-3-2-4-11-22/h2-5,7-8,10-11,15,18,21,23,26H,6,9,12-14,16-17H2,1H3/t18-,21+,23-/m0/s1
InChIKeyCIEPOBFBMNIZQU-ZEYPLWLESA-N
XLogP3.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate
CID 71192369
[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10239441
[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate
CID 58850315
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850231
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 158040753
2-ethylsulfonyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736236
2-cyclobutyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120736006
5-[2-(3-fluorophenyl)piperazin-1-yl]-5-oxo-N-propan-2-ylpentanamide
CID 120737953
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
CID 120735579
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120764702
N-ethyl-4-[2-(3-fluorophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 120737744

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate?
The IUPAC name of [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate (CID 58850360) is [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate is C[C@H]1CNCCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate?
The InChIKey is CIEPOBFBMNIZQU-ZEYPLWLESA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-18-16-26-13-14-27(18)24(29)32-17-21-9-6-12-23(19-7-5-8-20(25)15-19)28(21)33(30,31)22-10-3-2-4-11-22/h2-5,7-8,10-11,15,18,21,23,26H,6,9,12-14,16-17H2,1H3/t18-,21+,23-/m0/s1.
What are the key properties of [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate?
[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58850360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).