3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C14H20N2O3S — CID 80714898

IUPAC3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C14H20N2O3S/c1-8-3-5-11(15)9(2)14(8)20(17,18)16-12-7-10-4-6-13(12)19-10/h3,5,10,12-13,16H,4,6-7,15H2,1-2H3
InChIKeyXJXUKDZTRRGRIL-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.48
Rot. Bonds3

About 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 80714898) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID80714898
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C14H20N2O3S/c1-8-3-5-11(15)9(2)14(8)20(17,18)16-12-7-10-4-6-13(12)19-10/h3,5,10,12-13,16H,4,6-7,15H2,1-2H3
InChIKeyXJXUKDZTRRGRIL-UHFFFAOYSA-N
XLogP1.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.48
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

5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715264
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide
CID 43257654
3-amino-N-cyclopropyl-2,6-dimethylbenzenesulfonamide
CID 43256969
3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 116792031
3-amino-4-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714763
3-amino-N-(2-ethylcyclohexyl)-2,6-dimethylbenzenesulfonamide
CID 61466577
4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715756
3-amino-N-(cyclopropylmethyl)-2,6-dimethylbenzenesulfonamide
CID 43257138
4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80601792
methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate
CID 125138313
3-amino-N-(3,3-dimethylcyclopentyl)-2,6-dimethylbenzenesulfonamide
CID 114542968
2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 75478592

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 80714898) is 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is Cc1ccc(N)c(C)c1S(=O)(=O)NC1CC2CCC1O2.
What is the InChIKey of 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is XJXUKDZTRRGRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-8-3-5-11(15)9(2)14(8)20(17,18)16-12-7-10-4-6-13(12)19-10/h3,5,10,12-13,16H,4,6-7,15H2,1-2H3.
What are the key properties of 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 80714898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).