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

C21H26N4O5S2 — CID 155526703

IUPAC4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
SMILESCOc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c1
InChIInChI=1S/C21H26N4O5S2/c1-23(2)32(27,28)25-10-8-16-18(12-25)31-20-19(16)21(26)24(13-22-20)9-7-14-11-15(29-3)5-6-17(14)30-4/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyVTJCBRSDHQACLF-UHFFFAOYSA-N
MW478.60 g/mol
LogP1.88
Rot. Bonds7

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

4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide (PubChem CID 155526703) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide.

Molecular Properties

Compound Name4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
PubChem CID155526703
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Name4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
SMILESCOc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c1
InChIInChI=1S/C21H26N4O5S2/c1-23(2)32(27,28)25-10-8-16-18(12-25)31-20-19(16)21(26)24(13-22-20)9-7-14-11-15(29-3)5-6-17(14)30-4/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyVTJCBRSDHQACLF-UHFFFAOYSA-N
XLogP1.88
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide?
The IUPAC name of 4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide (CID 155526703) is 4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide.
What is the SMILES notation for 4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide?
The canonical SMILES for 4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide is COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c1.
What is the InChIKey of 4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide?
The InChIKey is VTJCBRSDHQACLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-23(2)32(27,28)25-10-8-16-18(12-25)31-20-19(16)21(26)24(13-22-20)9-7-14-11-15(29-3)5-6-17(14)30-4/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of 4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide?
4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide has a molecular weight of 478.60 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide is sourced from PubChem (CID 155526703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).