4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide

C22H20N2O5S — CID 123266149

IUPAC4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc(-n3c(O)c4c(c3O)[C@H]3C=CC4C3)cc2)c1
InChIInChI=1S/C22H20N2O5S/c1-29-17-4-2-3-15(12-17)23-30(27,28)18-9-7-16(8-10-18)24-21(25)19-13-5-6-14(11-13)20(19)22(24)26/h2-10,12-14,23,25-26H,11H2,1H3/t13-,14?/m0/s1
InChIKeyNYIBPZHMYQBJHU-LSLKUGRBSA-N
MW424.48 g/mol
LogP3.84
Rot. Bonds5

About 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide

4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide (PubChem CID 123266149) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide
PubChem CID123266149
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2ccc(-n3c(O)c4c(c3O)[C@H]3C=CC4C3)cc2)c1
InChIInChI=1S/C22H20N2O5S/c1-29-17-4-2-3-15(12-17)23-30(27,28)18-9-7-16(8-10-18)24-21(25)19-13-5-6-14(11-13)20(19)22(24)26/h2-10,12-14,23,25-26H,11H2,1H3/t13-,14?/m0/s1
InChIKeyNYIBPZHMYQBJHU-LSLKUGRBSA-N
XLogP3.84
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide (CID 123266149) is 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide is COc1cccc(NS(=O)(=O)c2ccc(-n3c(O)c4c(c3O)[C@H]3C=CC4C3)cc2)c1.
What is the InChIKey of 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide?
The InChIKey is NYIBPZHMYQBJHU-LSLKUGRBSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-29-17-4-2-3-15(12-17)23-30(27,28)18-9-7-16(8-10-18)24-21(25)19-13-5-6-14(11-13)20(19)22(24)26/h2-10,12-14,23,25-26H,11H2,1H3/t13-,14?/m0/s1.
What are the key properties of 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide?
4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(3-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 123266149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).