[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate

C24H36ClN3O4S — CID 58850114

IUPAC[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCCC3)C2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H36ClN3O4S/c1-19-7-6-8-22(28(19)33(30,31)23-11-9-20(25)10-12-23)18-32-24(29)27-16-13-21(17-27)26-14-4-2-3-5-15-26/h9-12,19,21-22H,2-8,13-18H2,1H3/t19-,21?,22-/m1/s1
InChIKeyNMUWYBPIXRDXET-PSQUCKQXSA-N
MW498.09 g/mol
LogP4.36
Rot. Bonds5

About [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate

[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate (PubChem CID 58850114) has the molecular formula C24H36ClN3O4S and a molecular weight of 498.09 g/mol. Its IUPAC name is [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
PubChem CID58850114
Molecular FormulaC24H36ClN3O4S
Molecular Weight498.09 g/mol
Exact Mass497.21
IUPAC Name[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
SMILESC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCCC3)C2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H36ClN3O4S/c1-19-7-6-8-22(28(19)33(30,31)23-11-9-20(25)10-12-23)18-32-24(29)27-16-13-21(17-27)26-14-4-2-3-5-15-26/h9-12,19,21-22H,2-8,13-18H2,1H3/t19-,21?,22-/m1/s1
InChIKeyNMUWYBPIXRDXET-PSQUCKQXSA-N
XLogP4.36
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.09
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
CID 58850229
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-(piperidin-1-ylamino)piperidine-1-carboxylate
CID 163768021
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2R,6R)-1-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-pyrrolidin-1-ylpyrrolidine-1-carboxylate
CID 143020436
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 10152239
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate
CID 143020527
[(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
CID 58850124
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850118
[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 163912900
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850231
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 58850166
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 58850263

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate (CID 58850114) is [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate is C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCCC3)C2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is NMUWYBPIXRDXET-PSQUCKQXSA-N. The full InChI is InChI=1S/C24H36ClN3O4S/c1-19-7-6-8-22(28(19)33(30,31)23-11-9-20(25)10-12-23)18-32-24(29)27-16-13-21(17-27)26-14-4-2-3-5-15-26/h9-12,19,21-22H,2-8,13-18H2,1H3/t19-,21?,22-/m1/s1.
What are the key properties of [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate?
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 498.09 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58850114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).