4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide

C19H20N4O5S2 — CID 55399909

IUPAC4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
SMILESCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C19H20N4O5S2/c1-23-18(17-12-27-15-4-2-3-5-16(15)28-17)21-22-19(23)29-11-10-26-13-6-8-14(9-7-13)30(20,24)25/h2-9,17H,10-12H2,1H3,(H2,20,24,25)
InChIKeyRXTAKCUTPXXWQQ-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.15
Rot. Bonds7

About 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide

4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide (PubChem CID 55399909) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
PubChem CID55399909
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Name4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
SMILESCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C19H20N4O5S2/c1-23-18(17-12-27-15-4-2-3-5-16(15)28-17)21-22-19(23)29-11-10-26-13-6-8-14(9-7-13)30(20,24)25/h2-9,17H,10-12H2,1H3,(H2,20,24,25)
InChIKeyRXTAKCUTPXXWQQ-UHFFFAOYSA-N
XLogP2.15
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 43030980
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
CID 42976683
4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 61468859
4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418415
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46810808
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975093
3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46518464
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 51209163
N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46668963
2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7860910
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
CID 46672765

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide?
The IUPAC name of 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide (CID 55399909) is 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide?
The canonical SMILES for 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide is Cn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1C1COc2ccccc2O1.
What is the InChIKey of 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide?
The InChIKey is RXTAKCUTPXXWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-23-18(17-12-27-15-4-2-3-5-16(15)28-17)21-22-19(23)29-11-10-26-13-6-8-14(9-7-13)30(20,24)25/h2-9,17H,10-12H2,1H3,(H2,20,24,25).
What are the key properties of 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide?
4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide has a molecular weight of 448.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide is sourced from PubChem (CID 55399909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).