12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol

C19H21N3O4S — CID 137031793

IUPAC12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol
SMILESCOc1cc(C)c(S(=O)(=O)N2CCn3c(O)c4cccnc4c3C2)c(C)c1
InChIInChI=1S/C19H21N3O4S/c1-12-9-14(26-3)10-13(2)18(12)27(24,25)21-7-8-22-16(11-21)17-15(19(22)23)5-4-6-20-17/h4-6,9-10,23H,7-8,11H2,1-3H3
InChIKeyVUOHNTDHJOFSSU-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.57
Rot. Bonds3

About 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol

12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol (PubChem CID 137031793) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol.

Molecular Properties

Compound Name12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol
PubChem CID137031793
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol
SMILESCOc1cc(C)c(S(=O)(=O)N2CCn3c(O)c4cccnc4c3C2)c(C)c1
InChIInChI=1S/C19H21N3O4S/c1-12-9-14(26-3)10-13(2)18(12)27(24,25)21-7-8-22-16(11-21)17-15(19(22)23)5-4-6-20-17/h4-6,9-10,23H,7-8,11H2,1-3H3
InChIKeyVUOHNTDHJOFSSU-UHFFFAOYSA-N
XLogP2.57
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol?
The IUPAC name of 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol (CID 137031793) is 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol.
What is the SMILES notation for 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol?
The canonical SMILES for 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol is COc1cc(C)c(S(=O)(=O)N2CCn3c(O)c4cccnc4c3C2)c(C)c1.
What is the InChIKey of 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol?
The InChIKey is VUOHNTDHJOFSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-12-9-14(26-3)10-13(2)18(12)27(24,25)21-7-8-22-16(11-21)17-15(19(22)23)5-4-6-20-17/h4-6,9-10,23H,7-8,11H2,1-3H3.
What are the key properties of 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol?
12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol has a molecular weight of 387.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol is sourced from PubChem (CID 137031793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).