4-[2-(2-methoxyphenyl)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

C20H24N4O4S2 — CID 155524156

IUPAC4-[2-(2-methoxyphenyl)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
SMILESCOc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N(C)C)C3
InChIInChI=1S/C20H24N4O4S2/c1-22(2)30(26,27)24-11-9-15-17(12-24)29-19-18(15)20(25)23(13-21-19)10-8-14-6-4-5-7-16(14)28-3/h4-7,13H,8-12H2,1-3H3
InChIKeyPOPFQBKOBJMISL-UHFFFAOYSA-N
MW448.57 g/mol
LogP1.87
Rot. Bonds6

About 4-[2-(2-methoxyphenyl)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-methoxyphenyl)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 155524156) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenyl)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-methoxyphenyl)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 CID155524156
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name4-[2-(2-methoxyphenyl)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
SMILESCOc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N(C)C)C3
InChIInChI=1S/C20H24N4O4S2/c1-22(2)30(26,27)24-11-9-15-17(12-24)29-19-18(15)20(25)23(13-21-19)10-8-14-6-4-5-7-16(14)28-3/h4-7,13H,8-12H2,1-3H3
InChIKeyPOPFQBKOBJMISL-UHFFFAOYSA-N
XLogP1.87
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 155524156) is 4-[2-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N(C)C)C3.
What is the InChIKey of 4-[2-(2-methoxyphenyl)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 POPFQBKOBJMISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-22(2)30(26,27)24-11-9-15-17(12-24)29-19-18(15)20(25)23(13-21-19)10-8-14-6-4-5-7-16(14)28-3/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 4-[2-(2-methoxyphenyl)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-methoxyphenyl)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 448.57 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenyl)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 155524156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).