[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate

C27H40ClN3O4S — CID 58850118

IUPAC[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C2CCCCC2)CCN1C(=O)OC[C@@H]1CCC[C@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H40ClN3O4S/c1-20-18-29(23-6-3-2-4-7-23)16-17-30(20)27(32)35-19-24-8-5-9-26(21-10-11-21)31(24)36(33,34)25-14-12-22(28)13-15-25/h12-15,20-21,23-24,26H,2-11,16-19H2,1H3/t20-,24-,26+/m0/s1
InChIKeyHDYOKMCVNAFSMW-OCDQVXHZSA-N
MW538.15 g/mol
LogP5.14
Rot. Bonds6

About [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate

[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate (PubChem CID 58850118) has the molecular formula C27H40ClN3O4S and a molecular weight of 538.15 g/mol. Its IUPAC name is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
PubChem CID58850118
Molecular FormulaC27H40ClN3O4S
Molecular Weight538.15 g/mol
Exact Mass537.24
IUPAC Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C2CCCCC2)CCN1C(=O)OC[C@@H]1CCC[C@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H40ClN3O4S/c1-20-18-29(23-6-3-2-4-7-23)16-17-30(20)27(32)35-19-24-8-5-9-26(21-10-11-21)31(24)36(33,34)25-14-12-22(28)13-15-25/h12-15,20-21,23-24,26H,2-11,16-19H2,1H3/t20-,24-,26+/m0/s1
InChIKeyHDYOKMCVNAFSMW-OCDQVXHZSA-N
XLogP5.14
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.15
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850231
[(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-cyclohexylpiperidin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate
CID 10128622
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
CID 58850229
[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
CID 67586041
[(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-cyclopropylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 58850174
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate
CID 58850357
[(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
[(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
[4-(4-chlorophenyl)sulfonyl-5-cyclopropylmorpholin-3-yl]methyl 3-hydroxypyrrolidine-1-carboxylate
CID 67347023

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate (CID 58850118) is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C2CCCCC2)CCN1C(=O)OC[C@@H]1CCC[C@H](C2CC2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate?
The InChIKey is HDYOKMCVNAFSMW-OCDQVXHZSA-N. The full InChI is InChI=1S/C27H40ClN3O4S/c1-20-18-29(23-6-3-2-4-7-23)16-17-30(20)27(32)35-19-24-8-5-9-26(21-10-11-21)31(24)36(33,34)25-14-12-22(28)13-15-25/h12-15,20-21,23-24,26H,2-11,16-19H2,1H3/t20-,24-,26+/m0/s1.
What are the key properties of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate?
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate has a molecular weight of 538.15 g/mol, XLogP of 5.14, 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-cyclopropylpiperidin-2-yl]methyl (2S)-4-cyclohexyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58850118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).