11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C18H20N4O4S — CID 90628458

IUPAC11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(cnc4cc(C)nn34)C2)cc1OC
InChIInChI=1S/C18H20N4O4S/c1-12-8-18-19-10-13-11-21(7-6-15(13)22(18)20-12)27(23,24)14-4-5-16(25-2)17(9-14)26-3/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyXLIIBHDOEBFILX-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.80
Rot. Bonds4

About 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 90628458) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID90628458
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(cnc4cc(C)nn34)C2)cc1OC
InChIInChI=1S/C18H20N4O4S/c1-12-8-18-19-10-13-11-21(7-6-15(13)22(18)20-12)27(23,24)14-4-5-16(25-2)17(9-14)26-3/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyXLIIBHDOEBFILX-UHFFFAOYSA-N
XLogP1.80
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628428
4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628496
11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628477
11-(2-fluorophenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 73168976
11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628469
11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628474
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227
2-(3,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 53060468
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 3775791
5-(3,4-dimethoxyphenyl)sulfonyl-2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 53060492
6-(4-methoxyphenyl)sulfonyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147461

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 90628458) is 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is COc1ccc(S(=O)(=O)N2CCc3c(cnc4cc(C)nn34)C2)cc1OC.
What is the InChIKey of 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is XLIIBHDOEBFILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-12-8-18-19-10-13-11-21(7-6-15(13)22(18)20-12)27(23,24)14-4-5-16(25-2)17(9-14)26-3/h4-5,8-10H,6-7,11H2,1-3H3.
What are the key properties of 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 388.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 90628458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).