2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C19H22N2O5S2 — CID 2223774

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S2/c1-14-3-6-16(7-4-14)27-10-9-20-19(22)12-21(28(2,23)24)15-5-8-17-18(11-15)26-13-25-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyDZYFMKCOWSVTLX-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.40
Rot. Bonds8

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 2223774) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID2223774
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S2/c1-14-3-6-16(7-4-14)27-10-9-20-19(22)12-21(28(2,23)24)15-5-8-17-18(11-15)26-13-25-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyDZYFMKCOWSVTLX-UHFFFAOYSA-N
XLogP2.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 2223774) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is DZYFMKCOWSVTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-14-3-6-16(7-4-14)27-10-9-20-19(22)12-21(28(2,23)24)15-5-8-17-18(11-15)26-13-25-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 2223774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).