(1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C16H23N3O4S — CID 155565949

IUPAC(1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C16H23N3O4S/c1-18(2)24(21,22)19-10-13-8-14(15(11-19)23-13)16(20)17-9-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,17,20)/t13-,14-,15-/m0/s1
InChIKeyDMIJPTHLCXPGLL-KKUMJFAQSA-N
MW353.44 g/mol
LogP0.20
Rot. Bonds5

About (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155565949) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155565949
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C16H23N3O4S/c1-18(2)24(21,22)19-10-13-8-14(15(11-19)23-13)16(20)17-9-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,17,20)/t13-,14-,15-/m0/s1
InChIKeyDMIJPTHLCXPGLL-KKUMJFAQSA-N
XLogP0.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155565949) is (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CN(C)S(=O)(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is DMIJPTHLCXPGLL-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-18(2)24(21,22)19-10-13-8-14(15(11-19)23-13)16(20)17-9-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,17,20)/t13-,14-,15-/m0/s1.
What are the key properties of (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155565949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).