[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium

C22H18BrN2O5S+ — CID 5049022

IUPAC[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium
SMILESCC(=O)c1cc2c(cc1NC(=[NH+]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2
InChIInChI=1S/C22H17BrN2O5S/c1-14(26)18-11-20-21(30-13-29-20)12-19(18)24-22(15-5-3-2-4-6-15)25-31(27,28)17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,25)/p+1
InChIKeyTWTOSHQUQJNBIV-UHFFFAOYSA-O
MW502.37 g/mol
LogP2.71
Rot. Bonds5

About [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium

[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium (PubChem CID 5049022) has the molecular formula C22H18BrN2O5S+ and a molecular weight of 502.37 g/mol. Its IUPAC name is [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium.

Molecular Properties

Compound Name[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium
PubChem CID5049022
Molecular FormulaC22H18BrN2O5S+
Molecular Weight502.37 g/mol
Exact Mass501.01
IUPAC Name[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium
SMILESCC(=O)c1cc2c(cc1NC(=[NH+]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2
InChIInChI=1S/C22H17BrN2O5S/c1-14(26)18-11-20-21(30-13-29-20)12-19(18)24-22(15-5-3-2-4-6-15)25-31(27,28)17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,25)/p+1
InChIKeyTWTOSHQUQJNBIV-UHFFFAOYSA-O
XLogP2.71
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
CID 6257781
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
CID 1448349
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide
CID 6257393
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
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3583124
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-propan-2-ylquinoline-4-carboxamide
CID 18198200

Frequently Asked Questions

What is the IUPAC name of [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium?
The IUPAC name of [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium (CID 5049022) is [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium.
What is the SMILES notation for [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium?
The canonical SMILES for [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium is CC(=O)c1cc2c(cc1NC(=[NH+]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2.
What is the InChIKey of [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium?
The InChIKey is TWTOSHQUQJNBIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17BrN2O5S/c1-14(26)18-11-20-21(30-13-29-20)12-19(18)24-22(15-5-3-2-4-6-15)25-31(27,28)17-9-7-16(23)8-10-17/h2-12H,13H2,1H3,(H,24,25)/p+1.
What are the key properties of [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium?
[[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium has a molecular weight of 502.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(6-acetyl-1,3-benzodioxol-5-yl)amino]-phenylmethylidene]-(4-bromophenyl)sulfonylazanium is sourced from PubChem (CID 5049022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).