[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate

C23H32N2O3S — CID 54561377

IUPAC[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate
SMILESC[C@@H]1CCC[C@H](C)N1CCCC(OS(N)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H32N2O3S/c1-19-11-9-12-20(2)25(19)18-10-17-23(28-29(24,26)27,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-8,13-16,19-20H,9-12,17-18H2,1-2H3,(H2,24,26,27)/t19-,20+
InChIKeyZQUDAFDFHWWQJY-BGYRXZFFSA-N
MW416.59 g/mol
LogP4.19
Rot. Bonds8

About [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate

[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate (PubChem CID 54561377) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate.

Molecular Properties

Compound Name[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate
PubChem CID54561377
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate
SMILESC[C@@H]1CCC[C@H](C)N1CCCC(OS(N)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H32N2O3S/c1-19-11-9-12-20(2)25(19)18-10-17-23(28-29(24,26)27,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-8,13-16,19-20H,9-12,17-18H2,1-2H3,(H2,24,26,27)/t19-,20+
InChIKeyZQUDAFDFHWWQJY-BGYRXZFFSA-N
XLogP4.19
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate?
The IUPAC name of [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate (CID 54561377) is [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate.
What is the SMILES notation for [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate?
The canonical SMILES for [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate is C[C@@H]1CCC[C@H](C)N1CCCC(OS(N)(=O)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate?
The InChIKey is ZQUDAFDFHWWQJY-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-19-11-9-12-20(2)25(19)18-10-17-23(28-29(24,26)27,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-8,13-16,19-20H,9-12,17-18H2,1-2H3,(H2,24,26,27)/t19-,20+.
What are the key properties of [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate?
[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate has a molecular weight of 416.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylbutyl] sulfamate is sourced from PubChem (CID 54561377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).