(3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one

C22H27NO6S — CID 139093236

IUPAC(3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one
SMILESCOc1cc(OC)c([C@H]2[C@H](S(=O)(=O)c3ccccc3)C[C@H](C)C(=O)N2C)c(OC)c1
InChIInChI=1S/C22H27NO6S/c1-14-11-19(30(25,26)16-9-7-6-8-10-16)21(23(2)22(14)24)20-17(28-4)12-15(27-3)13-18(20)29-5/h6-10,12-14,19,21H,11H2,1-5H3/t14-,19+,21+/m0/s1
InChIKeyIKZNNBXATVLKMR-UQIDSAAFSA-N
MW433.53 g/mol
LogP3.09
Rot. Bonds6

About (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one

(3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one (PubChem CID 139093236) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one
PubChem CID139093236
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name(3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one
SMILESCOc1cc(OC)c([C@H]2[C@H](S(=O)(=O)c3ccccc3)C[C@H](C)C(=O)N2C)c(OC)c1
InChIInChI=1S/C22H27NO6S/c1-14-11-19(30(25,26)16-9-7-6-8-10-16)21(23(2)22(14)24)20-17(28-4)12-15(27-3)13-18(20)29-5/h6-10,12-14,19,21H,11H2,1-5H3/t14-,19+,21+/m0/s1
InChIKeyIKZNNBXATVLKMR-UQIDSAAFSA-N
XLogP3.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one?
The IUPAC name of (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one (CID 139093236) is (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one?
The canonical SMILES for (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one is COc1cc(OC)c([C@H]2[C@H](S(=O)(=O)c3ccccc3)C[C@H](C)C(=O)N2C)c(OC)c1.
What is the InChIKey of (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one?
The InChIKey is IKZNNBXATVLKMR-UQIDSAAFSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-14-11-19(30(25,26)16-9-7-6-8-10-16)21(23(2)22(14)24)20-17(28-4)12-15(27-3)13-18(20)29-5/h6-10,12-14,19,21H,11H2,1-5H3/t14-,19+,21+/m0/s1.
What are the key properties of (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one?
(3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one has a molecular weight of 433.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(benzenesulfonyl)-1,3-dimethyl-6-(2,4,6-trimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 139093236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).