N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide

C21H28N4O5S — CID 55396241

IUPACN-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)c1
InChIInChI=1S/C21H28N4O5S/c1-7-24(8-2)31(29,30)17-11-14(3)15(4)19(13-17)22-21(26)18-12-16(25(27)28)9-10-20(18)23(5)6/h9-13H,7-8H2,1-6H3,(H,22,26)
InChIKeyVFHQBKMWJMBGDS-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.56
Rot. Bonds8

About N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide

N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide (PubChem CID 55396241) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide
PubChem CID55396241
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)c1
InChIInChI=1S/C21H28N4O5S/c1-7-24(8-2)31(29,30)17-11-14(3)15(4)19(13-17)22-21(26)18-12-16(25(27)28)9-10-20(18)23(5)6/h9-13H,7-8H2,1-6H3,(H,22,26)
InChIKeyVFHQBKMWJMBGDS-UHFFFAOYSA-N
XLogP3.56
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-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-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 26521170
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 4850521
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(methylamino)-5-nitrobenzamide
CID 16963347
2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
CID 9188395
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619
N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580950
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
N-[4-(diethylcarbamoyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 7551785
2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 9188138
N-[4-(diethylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
CID 9203751
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-ethoxypyridine-3-carboxamide
CID 27832560
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
CID 16962406

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide (CID 55396241) is N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide is CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide?
The InChIKey is VFHQBKMWJMBGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-7-24(8-2)31(29,30)17-11-14(3)15(4)19(13-17)22-21(26)18-12-16(25(27)28)9-10-20(18)23(5)6/h9-13H,7-8H2,1-6H3,(H,22,26).
What are the key properties of N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide?
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide has a molecular weight of 448.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-2-(dimethylamino)-5-nitrobenzamide is sourced from PubChem (CID 55396241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).