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

C13H18N2O4S — CID 66392074

IUPAC5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESCOc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)c(N)c1
InChIInChI=1S/C13H18N2O4S/c1-18-9-4-5-13(12(14)6-9)20(16,17)15-7-10-2-3-11(8-15)19-10/h4-6,10-11H,2-3,7-8,14H2,1H3
InChIKeyBQFGZJBEONGABN-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.83
Rot. Bonds3

About 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline

5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (PubChem CID 66392074) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.

Molecular Properties

Compound Name5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
PubChem CID66392074
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESCOc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)c(N)c1
InChIInChI=1S/C13H18N2O4S/c1-18-9-4-5-13(12(14)6-9)20(16,17)15-7-10-2-3-11(8-15)19-10/h4-6,10-11H,2-3,7-8,14H2,1H3
InChIKeyBQFGZJBEONGABN-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

2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-5-methoxyaniline
CID 79188219
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66393238
1-(2-amino-4-methoxyphenyl)sulfonylazetidin-3-ol
CID 107212187
5-methoxy-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 103530263
2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 81438019
2-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-5-methoxyaniline
CID 63604557
2-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methoxyaniline
CID 63604734
1-(2-amino-4-methoxyphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096099
(2-amino-4-methoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 115413472
2-(2,2-dimethylmorpholin-4-yl)sulfonyl-5-methoxyaniline
CID 43592433
4-(4-methoxy-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 47304289
4-(2,4-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 19682685

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The IUPAC name of 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (CID 66392074) is 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.
What is the SMILES notation for 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The canonical SMILES for 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is COc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)c(N)c1.
What is the InChIKey of 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The InChIKey is BQFGZJBEONGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-18-9-4-5-13(12(14)6-9)20(16,17)15-7-10-2-3-11(8-15)19-10/h4-6,10-11H,2-3,7-8,14H2,1H3.
What are the key properties of 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
5-methoxy-2-(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 5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is sourced from PubChem (CID 66392074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).