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

C13H18N2O3S — CID 66393238

IUPAC5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESCc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)c(N)c1
InChIInChI=1S/C13H18N2O3S/c1-9-2-5-13(12(14)6-9)19(16,17)15-7-10-3-4-11(8-15)18-10/h2,5-6,10-11H,3-4,7-8,14H2,1H3
InChIKeyPRIQFQFIOLIEDZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.13
Rot. Bonds2

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

5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (PubChem CID 66393238) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.

Molecular Properties

Compound Name5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
PubChem CID66393238
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
SMILESCc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)c(N)c1
InChIInChI=1S/C13H18N2O3S/c1-9-2-5-13(12(14)6-9)19(16,17)15-7-10-3-4-11(8-15)18-10/h2,5-6,10-11H,3-4,7-8,14H2,1H3
InChIKeyPRIQFQFIOLIEDZ-UHFFFAOYSA-N
XLogP1.13
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392074
5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline
CID 55248434
1-(2-amino-4-methylphenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168088
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyridin-4-amine
CID 66369552
3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66369933
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-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
CID 82747391
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline
CID 61138407
1-(2-amino-4-methylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 43577792
2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 81438019

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The IUPAC name of 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline (CID 66393238) is 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline.
What is the SMILES notation for 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The canonical SMILES for 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is Cc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)c(N)c1.
What is the InChIKey of 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
The InChIKey is PRIQFQFIOLIEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-2-5-13(12(14)6-9)19(16,17)15-7-10-3-4-11(8-15)18-10/h2,5-6,10-11H,3-4,7-8,14H2,1H3.
What are the key properties of 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline?
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline has a molecular weight of 282.37 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline is sourced from PubChem (CID 66393238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).