5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C13H18N2O3S — CID 80715264

IUPAC5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C13H18N2O3S/c1-8-2-3-9(14)6-13(8)19(16,17)15-11-7-10-4-5-12(11)18-10/h2-3,6,10-12,15H,4-5,7,14H2,1H3
InChIKeyXEHDNIYCYRQNIQ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.18
Rot. Bonds3

About 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 80715264) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID80715264
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C13H18N2O3S/c1-8-2-3-9(14)6-13(8)19(16,17)15-11-7-10-4-5-12(11)18-10/h2-3,6,10-12,15H,4-5,7,14H2,1H3
InChIKeyXEHDNIYCYRQNIQ-UHFFFAOYSA-N
XLogP1.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715756
5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80721138
3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714898
6-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-indole-3-sulfonamide
CID 80715128
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide
CID 43101359
5-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzenesulfonamide
CID 107213448
5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 80714939
2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602182
3-amino-4-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714763
2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106491942
5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602276
3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 116792031

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 80715264) is 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is Cc1ccc(N)cc1S(=O)(=O)NC1CC2CCC1O2.
What is the InChIKey of 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is XEHDNIYCYRQNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-2-3-9(14)6-13(8)19(16,17)15-11-7-10-4-5-12(11)18-10/h2-3,6,10-12,15H,4-5,7,14H2,1H3.
What are the key properties of 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 80715264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).