N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide

C19H18N2O6S2 — CID 2325736

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide
SMILESO=C(CSCSCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O6S2/c22-18(20-12-1-3-14-16(5-12)26-9-24-14)7-28-11-29-8-19(23)21-13-2-4-15-17(6-13)27-10-25-15/h1-6H,7-11H2,(H,20,22)(H,21,23)
InChIKeyKMBFHZSOXUCNDF-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.15
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide (PubChem CID 2325736) has the molecular formula C19H18N2O6S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide
PubChem CID2325736
Molecular FormulaC19H18N2O6S2
Molecular Weight434.50 g/mol
Exact Mass434.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide
SMILESO=C(CSCSCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O6S2/c22-18(20-12-1-3-14-16(5-12)26-9-24-14)7-28-11-29-8-19(23)21-13-2-4-15-17(6-13)27-10-25-15/h1-6H,7-11H2,(H,20,22)(H,21,23)
InChIKeyKMBFHZSOXUCNDF-UHFFFAOYSA-N
XLogP3.15
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide (CID 2325736) is N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide is O=C(CSCSCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide?
The InChIKey is KMBFHZSOXUCNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S2/c22-18(20-12-1-3-14-16(5-12)26-9-24-14)7-28-11-29-8-19(23)21-13-2-4-15-17(6-13)27-10-25-15/h1-6H,7-11H2,(H,20,22)(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide has a molecular weight of 434.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide is sourced from PubChem (CID 2325736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).