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

C16H22N2O4S — CID 155547062

IUPAC(1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCN(C)C(=O)[C@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C16H22N2O4S/c1-17(2)16(19)14-8-13-9-18(10-15(14)22-13)23(20,21)11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyXPBNTMBWECWZIB-KKUMJFAQSA-N
MW338.43 g/mol
LogP0.69
Rot. Bonds4

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

(1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155547062) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155547062
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCN(C)C(=O)[C@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C16H22N2O4S/c1-17(2)16(19)14-8-13-9-18(10-15(14)22-13)23(20,21)11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyXPBNTMBWECWZIB-KKUMJFAQSA-N
XLogP0.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155547062) is (1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CN(C)C(=O)[C@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is XPBNTMBWECWZIB-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-17(2)16(19)14-8-13-9-18(10-15(14)22-13)23(20,21)11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155547062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).