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

C29H38ClN3O4S — CID 10196568

IUPAC[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H38ClN3O4S/c30-24-14-16-27(17-15-24)38(35,36)33-26(12-7-13-28(33)23-8-3-1-4-9-23)22-37-29(34)32-20-18-31(19-21-32)25-10-5-2-6-11-25/h1,3-4,8-9,14-17,25-26,28H,2,5-7,10-13,18-22H2/t26-,28+/m1/s1
InChIKeyYQXKNZRDPZBYEE-IAPPQJPRSA-N
MW560.16 g/mol
LogP5.71
Rot. Bonds6

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

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate (PubChem CID 10196568) has the molecular formula C29H38ClN3O4S and a molecular weight of 560.16 g/mol. Its IUPAC name is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
PubChem CID10196568
Molecular FormulaC29H38ClN3O4S
Molecular Weight560.16 g/mol
Exact Mass559.23
IUPAC Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H38ClN3O4S/c30-24-14-16-27(17-15-24)38(35,36)33-26(12-7-13-28(33)23-8-3-1-4-9-23)22-37-29(34)32-20-18-31(19-21-32)25-10-5-2-6-11-25/h1,3-4,8-9,14-17,25-26,28H,2,5-7,10-13,18-22H2/t26-,28+/m1/s1
InChIKeyYQXKNZRDPZBYEE-IAPPQJPRSA-N
XLogP5.71
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.16
LogP ≤ 55.71
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 4-cyclohexylpiperazine-1-carboxylate?
The IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate (CID 10196568) is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate.
What is the SMILES notation for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The canonical SMILES for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate is O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
The InChIKey is YQXKNZRDPZBYEE-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H38ClN3O4S/c30-24-14-16-27(17-15-24)38(35,36)33-26(12-7-13-28(33)23-8-3-1-4-9-23)22-37-29(34)32-20-18-31(19-21-32)25-10-5-2-6-11-25/h1,3-4,8-9,14-17,25-26,28H,2,5-7,10-13,18-22H2/t26-,28+/m1/s1.
What are the key properties of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate?
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate has a molecular weight of 560.16 g/mol, XLogP of 5.71, 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 4-cyclohexylpiperazine-1-carboxylate is sourced from PubChem (CID 10196568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).