3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide

C24H22N2O4S — CID 4306611

IUPAC3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C24H22N2O4S/c1-15-3-7-19(8-4-15)31-23-10-6-18(12-20(23)26-16(2)27)24(28)25-13-17-5-9-21-22(11-17)30-14-29-21/h3-12H,13-14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyQDOJSFIOJBCBJM-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.76
Rot. Bonds6

About 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide

3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide (PubChem CID 4306611) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide
PubChem CID4306611
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C24H22N2O4S/c1-15-3-7-19(8-4-15)31-23-10-6-18(12-20(23)26-16(2)27)24(28)25-13-17-5-9-21-22(11-17)30-14-29-21/h3-12H,13-14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyQDOJSFIOJBCBJM-UHFFFAOYSA-N
XLogP4.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide?
The IUPAC name of 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide (CID 4306611) is 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide.
What is the SMILES notation for 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide?
The canonical SMILES for 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide is CC(=O)Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1Sc1ccc(C)cc1.
What is the InChIKey of 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide?
The InChIKey is QDOJSFIOJBCBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-15-3-7-19(8-4-15)31-23-10-6-18(12-20(23)26-16(2)27)24(28)25-13-17-5-9-21-22(11-17)30-14-29-21/h3-12H,13-14H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide?
3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide has a molecular weight of 434.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)sulfanylbenzamide is sourced from PubChem (CID 4306611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).