2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide

C17H20N4O5S — CID 55489558

IUPAC2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCNS(=O)(=O)c1ccc(C)c(C(=O)NCCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5S/c1-12-7-8-13(27(25,26)18-2)11-14(12)17(22)20-10-9-19-15-5-3-4-6-16(15)21(23)24/h3-8,11,18-19H,9-10H2,1-2H3,(H,20,22)
InChIKeyXNYMGOVHUXXVLE-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.65
Rot. Bonds8

About 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide

2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 55489558) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID55489558
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCNS(=O)(=O)c1ccc(C)c(C(=O)NCCNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5S/c1-12-7-8-13(27(25,26)18-2)11-14(12)17(22)20-10-9-19-15-5-3-4-6-16(15)21(23)24/h3-8,11,18-19H,9-10H2,1-2H3,(H,20,22)
InChIKeyXNYMGOVHUXXVLE-UHFFFAOYSA-N
XLogP1.65
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278844
5-methyl-N-[2-(2-nitroanilino)ethyl]-1,2-oxazole-3-carboxamide
CID 9278708
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
4-methyl-N-[2-(2-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41275493

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide (CID 55489558) is 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide is CNS(=O)(=O)c1ccc(C)c(C(=O)NCCNc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is XNYMGOVHUXXVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-12-7-8-13(27(25,26)18-2)11-14(12)17(22)20-10-9-19-15-5-3-4-6-16(15)21(23)24/h3-8,11,18-19H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide?
2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 392.44 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(methylsulfamoyl)-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 55489558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).