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

C30H40ClN3O4S — CID 58850231

IUPAC[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H40ClN3O4S/c1-23-21-32(26-11-6-3-7-12-26)19-20-33(23)30(35)38-22-27-13-8-14-29(24-9-4-2-5-10-24)34(27)39(36,37)28-17-15-25(31)16-18-28/h2,4-5,9-10,15-18,23,26-27,29H,3,6-8,11-14,19-22H2,1H3/t23-,27-,29+/m1/s1
InChIKeyFMMQURLBVRREQY-LFOKJVLGSA-N
MW574.19 g/mol
LogP6.10
Rot. Bonds6

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

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate (PubChem CID 58850231) has the molecular formula C30H40ClN3O4S and a molecular weight of 574.19 g/mol. Its IUPAC name is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
PubChem CID58850231
Molecular FormulaC30H40ClN3O4S
Molecular Weight574.19 g/mol
Exact Mass573.24
IUPAC Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H40ClN3O4S/c1-23-21-32(26-11-6-3-7-12-26)19-20-33(23)30(35)38-22-27-13-8-14-29(24-9-4-2-5-10-24)34(27)39(36,37)28-17-15-25(31)16-18-28/h2,4-5,9-10,15-18,23,26-27,29H,3,6-8,11-14,19-22H2,1H3/t23-,27-,29+/m1/s1
InChIKeyFMMQURLBVRREQY-LFOKJVLGSA-N
XLogP6.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.19
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate (CID 58850231) is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(C2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate?
The InChIKey is FMMQURLBVRREQY-LFOKJVLGSA-N. The full InChI is InChI=1S/C30H40ClN3O4S/c1-23-21-32(26-11-6-3-7-12-26)19-20-33(23)30(35)38-22-27-13-8-14-29(24-9-4-2-5-10-24)34(27)39(36,37)28-17-15-25(31)16-18-28/h2,4-5,9-10,15-18,23,26-27,29H,3,6-8,11-14,19-22H2,1H3/t23-,27-,29+/m1/s1.
What are the key properties of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate?
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate has a molecular weight of 574.19 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58850231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).