[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate

C29H36ClF2N3O4S — CID 58850166

IUPAC[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
SMILESO=C(OC[C@@H]1CCC[C@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H36ClF2N3O4S/c30-21-9-12-25(13-10-21)40(37,38)35-24(7-4-8-28(35)26-19-22(31)11-14-27(26)32)20-39-29(36)34-17-15-33(16-18-34)23-5-2-1-3-6-23/h9-14,19,23-24,28H,1-8,15-18,20H2/t24-,28+/m0/s1
InChIKeyXRMGQEUJTZXKOW-RBJSKKJNSA-N
MW596.14 g/mol
LogP5.99
Rot. Bonds6

About [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate

[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate (PubChem CID 58850166) has the molecular formula C29H36ClF2N3O4S and a molecular weight of 596.14 g/mol. Its IUPAC name is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
PubChem CID58850166
Molecular FormulaC29H36ClF2N3O4S
Molecular Weight596.14 g/mol
Exact Mass595.21
IUPAC Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
SMILESO=C(OC[C@@H]1CCC[C@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H36ClF2N3O4S/c30-21-9-12-25(13-10-21)40(37,38)35-24(7-4-8-28(35)26-19-22(31)11-14-27(26)32)20-39-29(36)34-17-15-33(16-18-34)23-5-2-1-3-6-23/h9-14,19,23-24,28H,1-8,15-18,20H2/t24-,28+/m0/s1
InChIKeyXRMGQEUJTZXKOW-RBJSKKJNSA-N
XLogP5.99
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.14
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850231
[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10239441
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
[(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
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850118
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
CID 10289931
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-(piperidin-1-ylamino)piperidine-1-carboxylate
CID 163768021
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
CID 58850229
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 58850263
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 10152239
[4-(4-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)morpholin-3-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 67347004

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate (CID 58850166) is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate is O=C(OC[C@@H]1CCC[C@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The InChIKey is XRMGQEUJTZXKOW-RBJSKKJNSA-N. The full InChI is InChI=1S/C29H36ClF2N3O4S/c30-21-9-12-25(13-10-21)40(37,38)35-24(7-4-8-28(35)26-19-22(31)11-14-27(26)32)20-39-29(36)34-17-15-33(16-18-34)23-5-2-1-3-6-23/h9-14,19,23-24,28H,1-8,15-18,20H2/t24-,28+/m0/s1.
What are the key properties of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate has a molecular weight of 596.14 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate is sourced from PubChem (CID 58850166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).