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

C15H20N2O4S — CID 155558773

IUPAC(1S,5R,6S)-3-(benzenesulfonyl)-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)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C15H20N2O4S/c1-16(2)15(18)13-8-11-9-17(10-14(13)21-11)22(19,20)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyJAQUUAKMGMJRKB-UBHSHLNASA-N
MW324.40 g/mol
LogP0.55
Rot. Bonds3

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

(1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155558773) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155558773
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(1S,5R,6S)-3-(benzenesulfonyl)-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)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C15H20N2O4S/c1-16(2)15(18)13-8-11-9-17(10-14(13)21-11)22(19,20)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyJAQUUAKMGMJRKB-UBHSHLNASA-N
XLogP0.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155545809
[(1S,5R,6R)-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133144190
3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131649540
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
N,N-dimethyl-3-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131652663
N,N-dimethyl-1-pyridin-3-ylsulfonylazetidine-3-carboxamide
CID 95815582
[4-(benzenesulfonyl)-6-(hydroxymethyl)morpholin-2-yl]methanol
CID 18540374
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-N-(1-phenylethyl)benzamide
CID 46601304
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane
CID 19044688
(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124804000
(1S,5R,6R)-3-benzylsulfonyl-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133145193

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155558773) is (1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-3-(benzenesulfonyl)-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)c3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is JAQUUAKMGMJRKB-UBHSHLNASA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-16(2)15(18)13-8-11-9-17(10-14(13)21-11)22(19,20)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14-/m0/s1.
What are the key properties of (1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 324.40 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155558773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).