3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C19H20N2O3S — CID 22584722

IUPAC3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)c1
InChIInChI=1S/C19H20N2O3S/c1-12-5-3-7-15(9-12)20-25(23,24)16-10-14-6-4-8-21-18(14)17(11-16)13(2)19(21)22/h3,5,7,9-11,13,20H,4,6,8H2,1-2H3
InChIKeyRYIRVXVEUOBHCQ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.19
Rot. Bonds3

About 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 22584722) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID22584722
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)c1
InChIInChI=1S/C19H20N2O3S/c1-12-5-3-7-15(9-12)20-25(23,24)16-10-14-6-4-8-21-18(14)17(11-16)13(2)19(21)22/h3,5,7,9-11,13,20H,4,6,8H2,1-2H3
InChIKeyRYIRVXVEUOBHCQ-UHFFFAOYSA-N
XLogP3.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 22584722) is 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is Cc1cccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)c1.
What is the InChIKey of 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is RYIRVXVEUOBHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12-5-3-7-15(9-12)20-25(23,24)16-10-14-6-4-8-21-18(14)17(11-16)13(2)19(21)22/h3,5,7,9-11,13,20H,4,6,8H2,1-2H3.
What are the key properties of 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 356.45 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 22584722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).