N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide

C22H18N2O5S — CID 6257393

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide
SMILESCC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)OCO2
InChIInChI=1S/C22H18N2O5S/c1-15(25)18-12-20-21(29-14-28-20)13-19(18)23-22(16-8-4-2-5-9-16)24-30(26,27)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,23,24)
InChIKeyUAOIJWUBRWNCFP-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.87
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide (PubChem CID 6257393) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide
PubChem CID6257393
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide
SMILESCC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)OCO2
InChIInChI=1S/C22H18N2O5S/c1-15(25)18-12-20-21(29-14-28-20)13-19(18)23-22(16-8-4-2-5-9-16)24-30(26,27)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,23,24)
InChIKeyUAOIJWUBRWNCFP-UHFFFAOYSA-N
XLogP3.87
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.87
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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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
CID 6257781
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-fluorophenyl)sulfonylbenzenecarboximidamide
CID 5049025
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium
CID 5049022
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053642

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide (CID 6257393) is N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide is CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide?
The InChIKey is UAOIJWUBRWNCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-15(25)18-12-20-21(29-14-28-20)13-19(18)23-22(16-8-4-2-5-9-16)24-30(26,27)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,23,24).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide has a molecular weight of 422.46 g/mol, XLogP of 3.87, 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'-(benzenesulfonyl)benzenecarboximidamide is sourced from PubChem (CID 6257393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).