N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H22N4O6S2 — CID 135340337

IUPACN-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC)c1-n1c(SCC(=O)NS(=O)(=O)c2ccccc2)nnc1-c1ccc(C)o1
InChIInChI=1S/C23H22N4O6S2/c1-15-12-13-19(33-15)22-24-25-23(27(22)21-17(31-2)10-7-11-18(21)32-3)34-14-20(28)26-35(29,30)16-8-5-4-6-9-16/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeySSRLAYBMADVENT-UHFFFAOYSA-N
MW514.59 g/mol
LogP3.45
Rot. Bonds9

About N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135340337) has the molecular formula C23H22N4O6S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135340337
Molecular FormulaC23H22N4O6S2
Molecular Weight514.59 g/mol
Exact Mass514.10
IUPAC NameN-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC)c1-n1c(SCC(=O)NS(=O)(=O)c2ccccc2)nnc1-c1ccc(C)o1
InChIInChI=1S/C23H22N4O6S2/c1-15-12-13-19(33-15)22-24-25-23(27(22)21-17(31-2)10-7-11-18(21)32-3)34-14-20(28)26-35(29,30)16-8-5-4-6-9-16/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeySSRLAYBMADVENT-UHFFFAOYSA-N
XLogP3.45
TPSA125.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135340337) is N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(OC)c1-n1c(SCC(=O)NS(=O)(=O)c2ccccc2)nnc1-c1ccc(C)o1.
What is the InChIKey of N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SSRLAYBMADVENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S2/c1-15-12-13-19(33-15)22-24-25-23(27(22)21-17(31-2)10-7-11-18(21)32-3)34-14-20(28)26-35(29,30)16-8-5-4-6-9-16/h4-13H,14H2,1-3H3,(H,26,28).
What are the key properties of N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 514.59 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135340337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).