N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C19H20N2O6S2 — CID 155872027

IUPACN-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1ccsc1S(=O)(=O)N1CC2CC(C(=O)Nc3ccc4c(c3)OCO4)C(C1)O2
InChIInChI=1S/C19H20N2O6S2/c1-11-4-5-28-19(11)29(23,24)21-8-13-7-14(17(9-21)27-13)18(22)20-12-2-3-15-16(6-12)26-10-25-15/h2-6,13-14,17H,7-10H2,1H3,(H,20,22)
InChIKeyUSPYKRVBGJRLOP-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.20
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155872027) has the molecular formula C19H20N2O6S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155872027
Molecular FormulaC19H20N2O6S2
Molecular Weight436.51 g/mol
Exact Mass436.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCc1ccsc1S(=O)(=O)N1CC2CC(C(=O)Nc3ccc4c(c3)OCO4)C(C1)O2
InChIInChI=1S/C19H20N2O6S2/c1-11-4-5-28-19(11)29(23,24)21-8-13-7-14(17(9-21)27-13)18(22)20-12-2-3-15-16(6-12)26-10-25-15/h2-6,13-14,17H,7-10H2,1H3,(H,20,22)
InChIKeyUSPYKRVBGJRLOP-UHFFFAOYSA-N
XLogP2.20
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133135752
(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133142631
(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140833
(1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155828302
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 51301850
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7047583
(1S,2S,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079799
N-(1,3-benzodioxol-5-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2634707
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
N-(1,3-benzodioxol-5-yl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433749
2-N-(1,3-benzodioxol-5-yl)-1-N-(2-chloro-4,6-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143240

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155872027) is N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is Cc1ccsc1S(=O)(=O)N1CC2CC(C(=O)Nc3ccc4c(c3)OCO4)C(C1)O2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is USPYKRVBGJRLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S2/c1-11-4-5-28-19(11)29(23,24)21-8-13-7-14(17(9-21)27-13)18(22)20-12-2-3-15-16(6-12)26-10-25-15/h2-6,13-14,17H,7-10H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155872027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).