3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C22H28N4O5S2 — CID 55314433

IUPAC3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cccc(CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC(OC)OC)c1
InChIInChI=1S/C22H28N4O5S2/c1-25(2)33(27,28)19-11-7-9-17(13-19)21-23-24-22(26(21)14-20(30-4)31-5)32-15-16-8-6-10-18(12-16)29-3/h6-13,20H,14-15H2,1-5H3
InChIKeyNVLKZRRUWVTZTD-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.12
Rot. Bonds11

About 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 55314433) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID55314433
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Name3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cccc(CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC(OC)OC)c1
InChIInChI=1S/C22H28N4O5S2/c1-25(2)33(27,28)19-11-7-9-17(13-19)21-23-24-22(26(21)14-20(30-4)31-5)32-15-16-8-6-10-18(12-16)29-3/h6-13,20H,14-15H2,1-5H3
InChIKeyNVLKZRRUWVTZTD-UHFFFAOYSA-N
XLogP3.12
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 18285965
3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 55314504
3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 56522225
3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 78763342
3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30030168
N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 112778223
3-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 4850778
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 19731265
3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 6466318
3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2617585
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587
3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 55314433) is 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is COc1cccc(CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC(OC)OC)c1.
What is the InChIKey of 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NVLKZRRUWVTZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-25(2)33(27,28)19-11-7-9-17(13-19)21-23-24-22(26(21)14-20(30-4)31-5)32-15-16-8-6-10-18(12-16)29-3/h6-13,20H,14-15H2,1-5H3.
What are the key properties of 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 492.62 g/mol, XLogP of 3.12, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 55314433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).