N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide

C18H18N4O5S2 — CID 5215417

IUPACN-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide
SMILESCCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H18N4O5S2/c1-4-21(3)29(26,27)13-7-8-14-16(10-13)28-18(19-14)20-17(23)12-6-5-11(2)15(9-12)22(24)25/h5-10H,4H2,1-3H3,(H,19,20,23)
InChIKeyXUXPIAFXEUXYQD-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.41
Rot. Bonds6

About N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide

N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide (PubChem CID 5215417) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide
PubChem CID5215417
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC NameN-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide
SMILESCCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H18N4O5S2/c1-4-21(3)29(26,27)13-7-8-14-16(10-13)28-18(19-14)20-17(23)12-6-5-11(2)15(9-12)22(24)25/h5-10H,4H2,1-3H3,(H,19,20,23)
InChIKeyXUXPIAFXEUXYQD-UHFFFAOYSA-N
XLogP3.41
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.41
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-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-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-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-fluorobenzamide
CID 3594581
2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide
CID 3530769
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-propan-2-yloxybenzamide
CID 4120437
4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 5130406
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 4075249
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methoxybenzamide
CID 5108895
2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 4106258
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
CID 4681786
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954
ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184

Frequently Asked Questions

What is the IUPAC name of N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide (CID 5215417) is N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide is CCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is XUXPIAFXEUXYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-4-21(3)29(26,27)13-7-8-14-16(10-13)28-18(19-14)20-17(23)12-6-5-11(2)15(9-12)22(24)25/h5-10H,4H2,1-3H3,(H,19,20,23).
What are the key properties of N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide?
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 434.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 5215417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).