2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide

C19H20N2O3S — CID 7161338

IUPAC2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1
InChIInChI=1S/C19H20N2O3S/c1-12-5-6-13(2)17(8-12)25(23,24)20-16-9-14-4-3-7-21-18(22)11-15(10-16)19(14)21/h5-6,8-10,20H,3-4,7,11H2,1-2H3
InChIKeyUWCISFJCDRBPJP-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.94
Rot. Bonds3

About 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide

2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide (PubChem CID 7161338) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
PubChem CID7161338
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1
InChIInChI=1S/C19H20N2O3S/c1-12-5-6-13(2)17(8-12)25(23,24)20-16-9-14-4-3-7-21-18(22)11-15(10-16)19(14)21/h5-6,8-10,20H,3-4,7,11H2,1-2H3
InChIKeyUWCISFJCDRBPJP-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide (CID 7161338) is 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)c1.
What is the InChIKey of 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide?
The InChIKey is UWCISFJCDRBPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12-5-6-13(2)17(8-12)25(23,24)20-16-9-14-4-3-7-21-18(22)11-15(10-16)19(14)21/h5-6,8-10,20H,3-4,7,11H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide?
2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide has a molecular weight of 356.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide is sourced from PubChem (CID 7161338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).