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

C16H12N4O6S2 — CID 174619965

IUPAC3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(C(N)=O)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C16H12N4O6S2/c1-28(25,26)8-5-6-11-12(7-8)27-16(18-11)19-15(22)10-4-2-3-9(14(17)21)13(10)20(23)24/h2-7H,1H3,(H2,17,21)(H,18,19,22)
InChIKeyJNRZBPUYGLPYED-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.96
Rot. Bonds5

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

3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide (PubChem CID 174619965) has the molecular formula C16H12N4O6S2 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide
PubChem CID174619965
Molecular FormulaC16H12N4O6S2
Molecular Weight420.43 g/mol
Exact Mass420.02
IUPAC Name3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(C(N)=O)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C16H12N4O6S2/c1-28(25,26)8-5-6-11-12(7-8)27-16(18-11)19-15(22)10-4-2-3-9(14(17)21)13(10)20(23)24/h2-7H,1H3,(H2,17,21)(H,18,19,22)
InChIKeyJNRZBPUYGLPYED-UHFFFAOYSA-N
XLogP1.96
TPSA162.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(phenoxymethyl)benzene-1,3-dicarboxamide
CID 142785249
1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 142785227
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 3554720
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 4075249
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 108791910
2-chloro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-(tetrazol-1-yl)benzamide
CID 42570995

Frequently Asked Questions

What is the IUPAC name of 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide (CID 174619965) is 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(C(N)=O)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide?
The InChIKey is JNRZBPUYGLPYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6S2/c1-28(25,26)8-5-6-11-12(7-8)27-16(18-11)19-15(22)10-4-2-3-9(14(17)21)13(10)20(23)24/h2-7H,1H3,(H2,17,21)(H,18,19,22).
What are the key properties of 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide?
3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide has a molecular weight of 420.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 174619965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).