N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27N5O5S2 — CID 1166686

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2CC)cc1
InChIInChI=1S/C23H27N5O5S2/c1-4-27(5-2)35(30,31)18-10-7-16(8-11-18)22-25-26-23(28(22)6-3)34-14-21(29)24-17-9-12-19-20(13-17)33-15-32-19/h7-13H,4-6,14-15H2,1-3H3,(H,24,29)
InChIKeyWORWHNFKUQEHGP-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.45
Rot. Bonds10

About N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1166686) has the molecular formula C23H27N5O5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1166686
Molecular FormulaC23H27N5O5S2
Molecular Weight517.63 g/mol
Exact Mass517.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2CC)cc1
InChIInChI=1S/C23H27N5O5S2/c1-4-27(5-2)35(30,31)18-10-7-16(8-11-18)22-25-26-23(28(22)6-3)34-14-21(29)24-17-9-12-19-20(13-17)33-15-32-19/h7-13H,4-6,14-15H2,1-3H3,(H,24,29)
InChIKeyWORWHNFKUQEHGP-UHFFFAOYSA-N
XLogP3.45
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55443695
N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1174607
2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1166720
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2121911
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 2411280
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 6500847
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7561769
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127734

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1166686) is N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2CC)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WORWHNFKUQEHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S2/c1-4-27(5-2)35(30,31)18-10-7-16(8-11-18)22-25-26-23(28(22)6-3)34-14-21(29)24-17-9-12-19-20(13-17)33-15-32-19/h7-13H,4-6,14-15H2,1-3H3,(H,24,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 517.63 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1166686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).