11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

C21H22N2O4S — CID 132529606

IUPAC11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCOc1cc2cc(C)nc3c2c(c1OC)N(S(=O)(=O)c1ccc(C)cc1)CC3
InChIInChI=1S/C21H22N2O4S/c1-13-5-7-16(8-6-13)28(24,25)23-10-9-17-19-15(11-14(2)22-17)12-18(26-3)21(27-4)20(19)23/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFGSTWVWNDBQLKD-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.62
Rot. Bonds4

About 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 132529606) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
PubChem CID132529606
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCOc1cc2cc(C)nc3c2c(c1OC)N(S(=O)(=O)c1ccc(C)cc1)CC3
InChIInChI=1S/C21H22N2O4S/c1-13-5-7-16(8-6-13)28(24,25)23-10-9-17-19-15(11-14(2)22-17)12-18(26-3)21(27-4)20(19)23/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFGSTWVWNDBQLKD-UHFFFAOYSA-N
XLogP3.62
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (CID 132529606) is 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is COc1cc2cc(C)nc3c2c(c1OC)N(S(=O)(=O)c1ccc(C)cc1)CC3.
What is the InChIKey of 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is FGSTWVWNDBQLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-5-7-16(8-6-13)28(24,25)23-10-9-17-19-15(11-14(2)22-17)12-18(26-3)21(27-4)20(19)23/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 398.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethoxy-7-methyl-2-(4-methylphenyl)sulfonyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 132529606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).