3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide

C23H19N3O5S2 — CID 142785249

IUPAC3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(C(N)=O)c3COc3ccccc3)sc2c1
InChIInChI=1S/C23H19N3O5S2/c1-33(29,30)15-10-11-19-20(12-15)32-23(25-19)26-22(28)17-9-5-8-16(21(24)27)18(17)13-31-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H2,24,27)(H,25,26,28)
InChIKeyZEXNQOZUXJFSPF-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.63
Rot. Bonds7

About 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide

3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide (PubChem CID 142785249) has the molecular formula C23H19N3O5S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide
PubChem CID142785249
Molecular FormulaC23H19N3O5S2
Molecular Weight481.56 g/mol
Exact Mass481.08
IUPAC Name3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(C(N)=O)c3COc3ccccc3)sc2c1
InChIInChI=1S/C23H19N3O5S2/c1-33(29,30)15-10-11-19-20(12-15)32-23(25-19)26-22(28)17-9-5-8-16(21(24)27)18(17)13-31-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H2,24,27)(H,25,26,28)
InChIKeyZEXNQOZUXJFSPF-UHFFFAOYSA-N
XLogP3.63
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide 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

2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide
CID 174619965
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2120385
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 1370678
1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 142785227
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 8883217
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19174332
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537

Frequently Asked Questions

What is the IUPAC name of 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide (CID 142785249) is 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(C(N)=O)c3COc3ccccc3)sc2c1.
What is the InChIKey of 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide?
The InChIKey is ZEXNQOZUXJFSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S2/c1-33(29,30)15-10-11-19-20(12-15)32-23(25-19)26-22(28)17-9-5-8-16(21(24)27)18(17)13-31-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H2,24,27)(H,25,26,28).
What are the key properties of 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide?
3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide has a molecular weight of 481.56 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 142785249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).