[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone

C22H26N2O4S — CID 53246518

IUPAC[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCOCC1
InChIInChI=1S/C22H26N2O4S/c25-22(23-13-15-28-16-14-23)19-11-12-21(18-7-3-1-4-8-18)24(17-19)29(26,27)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2/t19-,21-/m1/s1
InChIKeyPKPCSSMOFTWMMO-TZIWHRDSSA-N
MW414.53 g/mol
LogP2.69
Rot. Bonds4

About [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone

[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 53246518) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID53246518
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCOCC1
InChIInChI=1S/C22H26N2O4S/c25-22(23-13-15-28-16-14-23)19-11-12-21(18-7-3-1-4-8-18)24(17-19)29(26,27)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2/t19-,21-/m1/s1
InChIKeyPKPCSSMOFTWMMO-TZIWHRDSSA-N
XLogP2.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone (CID 53246518) is [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone is O=C([C@@H]1CC[C@H](c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCOCC1.
What is the InChIKey of [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is PKPCSSMOFTWMMO-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-22(23-13-15-28-16-14-23)19-11-12-21(18-7-3-1-4-8-18)24(17-19)29(26,27)20-9-5-2-6-10-20/h1-10,19,21H,11-17H2/t19-,21-/m1/s1.
What are the key properties of [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 414.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 53246518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).