[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

C22H34ClN3O5S — CID 58850263

IUPAC[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C)[C@H]1CCC[C@@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN3O5S/c1-17(2)21-5-3-4-19(26(21)32(29,30)20-8-6-18(23)7-9-20)16-31-22(28)25-12-10-24(11-13-25)14-15-27/h6-9,17,19,21,27H,3-5,10-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyXQDQWKMHQLOKBQ-PZJWPPBQSA-N
MW488.05 g/mol
LogP2.65
Rot. Bonds7

About [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 58850263) has the molecular formula C22H34ClN3O5S and a molecular weight of 488.05 g/mol. Its IUPAC name is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID58850263
Molecular FormulaC22H34ClN3O5S
Molecular Weight488.05 g/mol
Exact Mass487.19
IUPAC Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C)[C@H]1CCC[C@@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN3O5S/c1-17(2)21-5-3-4-19(26(21)32(29,30)20-8-6-18(23)7-9-20)16-31-22(28)25-12-10-24(11-13-25)14-15-27/h6-9,17,19,21,27H,3-5,10-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyXQDQWKMHQLOKBQ-PZJWPPBQSA-N
XLogP2.65
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10239441
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
CID 10289931
[4-(4-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)morpholin-3-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 67347004
[(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 4-pyridin-2-ylpiperazine-1-carboxylate
CID 10152239
[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
CID 67586041
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 58850174
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 58850150
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 58850166
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
CID 58850229

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 58850263) is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is CC(C)[C@H]1CCC[C@@H](COC(=O)N2CCN(CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is XQDQWKMHQLOKBQ-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H34ClN3O5S/c1-17(2)21-5-3-4-19(26(21)32(29,30)20-8-6-18(23)7-9-20)16-31-22(28)25-12-10-24(11-13-25)14-15-27/h6-9,17,19,21,27H,3-5,10-16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 488.05 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 58850263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).