N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

C23H20N2O5S — CID 6257780

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)OCO2
InChIInChI=1S/C23H20N2O5S/c1-15-8-10-18(11-9-15)31(27,28)25-23(17-6-4-3-5-7-17)24-20-13-22-21(29-14-30-22)12-19(20)16(2)26/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyITAOOJWAJMEEOD-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.17
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (PubChem CID 6257780) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
PubChem CID6257780
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)OCO2
InChIInChI=1S/C23H20N2O5S/c1-15-8-10-18(11-9-15)31(27,28)25-23(17-6-4-3-5-7-17)24-20-13-22-21(29-14-30-22)12-19(20)16(2)26/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyITAOOJWAJMEEOD-UHFFFAOYSA-N
XLogP4.17
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (CID 6257780) is N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The InChIKey is ITAOOJWAJMEEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-15-8-10-18(11-9-15)31(27,28)25-23(17-6-4-3-5-7-17)24-20-13-22-21(29-14-30-22)12-19(20)16(2)26/h3-13H,14H2,1-2H3,(H,24,25).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide has a molecular weight of 436.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 6257780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).