(3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate

C17H26N2O4S — CID 54254857

IUPAC(3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc2c(c1)C(C)(C)C(N1CCCCC1)O2
InChIInChI=1S/C17H26N2O4S/c1-17(2)14-12-13(23-24(20,21)18(3)4)8-9-15(14)22-16(17)19-10-6-5-7-11-19/h8-9,12,16H,5-7,10-11H2,1-4H3
InChIKeyQZHVJEMXAHXLHA-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.35
Rot. Bonds4

About (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate

(3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate (PubChem CID 54254857) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate.

Molecular Properties

Compound Name(3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate
PubChem CID54254857
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name(3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc2c(c1)C(C)(C)C(N1CCCCC1)O2
InChIInChI=1S/C17H26N2O4S/c1-17(2)14-12-13(23-24(20,21)18(3)4)8-9-15(14)22-16(17)19-10-6-5-7-11-19/h8-9,12,16H,5-7,10-11H2,1-4H3
InChIKeyQZHVJEMXAHXLHA-UHFFFAOYSA-N
XLogP2.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate?
The IUPAC name of (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate (CID 54254857) is (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate.
What is the SMILES notation for (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate?
The canonical SMILES for (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate is CN(C)S(=O)(=O)Oc1ccc2c(c1)C(C)(C)C(N1CCCCC1)O2.
What is the InChIKey of (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate?
The InChIKey is QZHVJEMXAHXLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-17(2)14-12-13(23-24(20,21)18(3)4)8-9-15(14)22-16(17)19-10-6-5-7-11-19/h8-9,12,16H,5-7,10-11H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate?
(3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate has a molecular weight of 354.47 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-piperidin-1-yl-2H-1-benzofuran-5-yl) N,N-dimethylsulfamate is sourced from PubChem (CID 54254857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).