4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide

C20H21N5O4S2 — CID 134181286

IUPAC4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1cc(Cc2nnc3sc(-c4ccccc4)nn23)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C20H21N5O4S2/c1-24(2)31(26,27)17-12-16(29-4)15(28-3)10-14(17)11-18-21-22-20-25(18)23-19(30-20)13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChIKeyKEIFOUWARDFXPF-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.71
Rot. Bonds7

About 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide

4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide (PubChem CID 134181286) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide
PubChem CID134181286
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1cc(Cc2nnc3sc(-c4ccccc4)nn23)c(S(=O)(=O)N(C)C)cc1OC
InChIInChI=1S/C20H21N5O4S2/c1-24(2)31(26,27)17-12-16(29-4)15(28-3)10-14(17)11-18-21-22-20-25(18)23-19(30-20)13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChIKeyKEIFOUWARDFXPF-UHFFFAOYSA-N
XLogP2.71
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide (CID 134181286) is 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide is COc1cc(Cc2nnc3sc(-c4ccccc4)nn23)c(S(=O)(=O)N(C)C)cc1OC.
What is the InChIKey of 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is KEIFOUWARDFXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-24(2)31(26,27)17-12-16(29-4)15(28-3)10-14(17)11-18-21-22-20-25(18)23-19(30-20)13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3.
What are the key properties of 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide?
4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 459.55 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N,N-dimethyl-2-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 134181286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).