methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

C20H22N2O6S — CID 71729934

IUPACmethyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C20H22N2O6S/c1-12-5-3-6-13(9-12)29(26,27)22-16-10-21-15(7-4-8-17(21)24)19(22)18(14(16)11-23)20(25)28-2/h3-9,14,16,18-19,23H,10-11H2,1-2H3/t14-,16-,18+,19+/m0/s1
InChIKeyUUXQUVVULKRINE-IAAVTCLWSA-N
MW418.47 g/mol
LogP0.68
Rot. Bonds4

About methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate

methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (PubChem CID 71729934) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
PubChem CID71729934
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C20H22N2O6S/c1-12-5-3-6-13(9-12)29(26,27)22-16-10-21-15(7-4-8-17(21)24)19(22)18(14(16)11-23)20(25)28-2/h3-9,14,16,18-19,23H,10-11H2,1-2H3/t14-,16-,18+,19+/m0/s1
InChIKeyUUXQUVVULKRINE-IAAVTCLWSA-N
XLogP0.68
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The IUPAC name of methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate (CID 71729934) is methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate.
What is the SMILES notation for methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The canonical SMILES for methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
The InChIKey is UUXQUVVULKRINE-IAAVTCLWSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-12-5-3-6-13(9-12)29(26,27)22-16-10-21-15(7-4-8-17(21)24)19(22)18(14(16)11-23)20(25)28-2/h3-9,14,16,18-19,23H,10-11H2,1-2H3/t14-,16-,18+,19+/m0/s1.
What are the key properties of methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate?
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate is sourced from PubChem (CID 71729934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).