2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline

C13H18N2O4S — CID 81438019

IUPAC2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESCOc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1N
InChIInChI=1S/C13H18N2O4S/c1-18-13-6-11(4-5-12(13)14)20(16,17)15-7-9-2-3-10(8-15)19-9/h4-6,9-10H,2-3,7-8,14H2,1H3
InChIKeyVGGOREYHKVATOZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.83
Rot. Bonds3

About 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline

2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (PubChem CID 81438019) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
PubChem CID81438019
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESCOc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1N
InChIInChI=1S/C13H18N2O4S/c1-18-13-6-11(4-5-12(13)14)20(16,17)15-7-9-2-3-10(8-15)19-9/h4-6,9-10H,2-3,7-8,14H2,1H3
InChIKeyVGGOREYHKVATOZ-UHFFFAOYSA-N
XLogP0.83
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106667237
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66391099
2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392269
2-methoxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 81438557
[1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623937
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
CID 115558795
5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392074
3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369738
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methoxyaniline
CID 62937387
(2S,6S)-4-(4-bromo-3-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7366801
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66393238

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The IUPAC name of 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (CID 81438019) is 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.
What is the SMILES notation for 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The canonical SMILES for 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is COc1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1N.
What is the InChIKey of 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The InChIKey is VGGOREYHKVATOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-18-13-6-11(4-5-12(13)14)20(16,17)15-7-9-2-3-10(8-15)19-9/h4-6,9-10H,2-3,7-8,14H2,1H3.
What are the key properties of 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline has a molecular weight of 298.36 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is sourced from PubChem (CID 81438019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).