3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide

C21H26N4O5S2 — CID 155530178

IUPAC3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide
SMILESCOc1ccc(OC)c(CCOc2ncnc3sc4c(c23)CCN(S(=O)(=O)N(C)C)C4)c1
InChIInChI=1S/C21H26N4O5S2/c1-24(2)32(26,27)25-9-7-16-18(12-25)31-21-19(16)20(22-13-23-21)30-10-8-14-11-15(28-3)5-6-17(14)29-4/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyXFQIQNBCLGRSFE-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.49
Rot. Bonds8

About 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide

3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide (PubChem CID 155530178) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide.

Molecular Properties

Compound Name3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide
PubChem CID155530178
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Name3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide
SMILESCOc1ccc(OC)c(CCOc2ncnc3sc4c(c23)CCN(S(=O)(=O)N(C)C)C4)c1
InChIInChI=1S/C21H26N4O5S2/c1-24(2)32(26,27)25-9-7-16-18(12-25)31-21-19(16)20(22-13-23-21)30-10-8-14-11-15(28-3)5-6-17(14)29-4/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyXFQIQNBCLGRSFE-UHFFFAOYSA-N
XLogP2.49
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide?
The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide (CID 155530178) is 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide.
What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide?
The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide is COc1ccc(OC)c(CCOc2ncnc3sc4c(c23)CCN(S(=O)(=O)N(C)C)C4)c1.
What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide?
The InChIKey is XFQIQNBCLGRSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-24(2)32(26,27)25-9-7-16-18(12-25)31-21-19(16)20(22-13-23-21)30-10-8-14-11-15(28-3)5-6-17(14)29-4/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide?
3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide has a molecular weight of 478.60 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethoxyphenyl)ethoxy]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-sulfonamide is sourced from PubChem (CID 155530178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).