N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide

C16H14N4O5S2 — CID 4075249

IUPACN-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
SMILESCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C16H14N4O5S2/c1-19(2)27(24,25)12-6-7-13-14(9-12)26-16(17-13)18-15(21)10-4-3-5-11(8-10)20(22)23/h3-9H,1-2H3,(H,17,18,21)
InChIKeyVTBMSOAWRCLYFZ-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.71
Rot. Bonds5

About N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide

N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide (PubChem CID 4075249) has the molecular formula C16H14N4O5S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
PubChem CID4075249
Molecular FormulaC16H14N4O5S2
Molecular Weight406.45 g/mol
Exact Mass406.04
IUPAC NameN-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
SMILESCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C16H14N4O5S2/c1-19(2)27(24,25)12-6-7-13-14(9-12)26-16(17-13)18-15(21)10-4-3-5-11(8-10)20(22)23/h3-9H,1-2H3,(H,17,18,21)
InChIKeyVTBMSOAWRCLYFZ-UHFFFAOYSA-N
XLogP2.71
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide 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-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5070509
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4107859
5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 3629778
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
4-cyano-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 27419877
N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzamide
CID 9093681
3-(dimethylsulfamoyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 4800277
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 5215417
4-[cyclopentyl(methyl)sulfamoyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18584056
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987
5-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 20932194

Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide (CID 4075249) is N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide is CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide?
The InChIKey is VTBMSOAWRCLYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S2/c1-19(2)27(24,25)12-6-7-13-14(9-12)26-16(17-13)18-15(21)10-4-3-5-11(8-10)20(22)23/h3-9H,1-2H3,(H,17,18,21).
What are the key properties of N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide?
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide has a molecular weight of 406.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 4075249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).