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

C20H21F3N4O4S2 — CID 155523291

IUPACN,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4ccccc4OC(F)(F)F)c(=O)c23)C1
InChIInChI=1S/C20H21F3N4O4S2/c1-25(2)33(29,30)27-10-8-14-16(11-27)32-18-17(14)19(28)26(12-24-18)9-7-13-5-3-4-6-15(13)31-20(21,22)23/h3-6,12H,7-11H2,1-2H3
InChIKeyRKGWXYCRRYVGMM-UHFFFAOYSA-N
MW502.54 g/mol
LogP2.76
Rot. Bonds6

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

N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide (PubChem CID 155523291) has the molecular formula C20H21F3N4O4S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
PubChem CID155523291
Molecular FormulaC20H21F3N4O4S2
Molecular Weight502.54 g/mol
Exact Mass502.10
IUPAC NameN,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4ccccc4OC(F)(F)F)c(=O)c23)C1
InChIInChI=1S/C20H21F3N4O4S2/c1-25(2)33(29,30)27-10-8-14-16(11-27)32-18-17(14)19(28)26(12-24-18)9-7-13-5-3-4-6-15(13)31-20(21,22)23/h3-6,12H,7-11H2,1-2H3
InChIKeyRKGWXYCRRYVGMM-UHFFFAOYSA-N
XLogP2.76
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide 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 N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide?
The IUPAC name of N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide (CID 155523291) is N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-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 N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide is CN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4ccccc4OC(F)(F)F)c(=O)c23)C1.
What is the InChIKey of N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide?
The InChIKey is RKGWXYCRRYVGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4S2/c1-25(2)33(29,30)27-10-8-14-16(11-27)32-18-17(14)19(28)26(12-24-18)9-7-13-5-3-4-6-15(13)31-20(21,22)23/h3-6,12H,7-11H2,1-2H3.
What are the key properties of N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide?
N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-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 502.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-oxo-4-[2-[2-(trifluoromethoxy)phenyl]ethyl]-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 155523291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).