N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide

C23H23N3O6S — CID 26852102

IUPACN-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc2C)cc1
InChIInChI=1S/C23H23N3O6S/c1-4-32-19-12-10-17(11-13-19)25-33(30,31)22-14-18(9-8-15(22)2)24-23(27)20-6-5-7-21(16(20)3)26(28)29/h5-14,25H,4H2,1-3H3,(H,24,27)
InChIKeySJJAOBZYJQPMAQ-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.66
Rot. Bonds8

About N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide

N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide (PubChem CID 26852102) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide
PubChem CID26852102
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC NameN-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc2C)cc1
InChIInChI=1S/C23H23N3O6S/c1-4-32-19-12-10-17(11-13-19)25-33(30,31)22-14-18(9-8-15(22)2)24-23(27)20-6-5-7-21(16(20)3)26(28)29/h5-14,25H,4H2,1-3H3,(H,24,27)
InChIKeySJJAOBZYJQPMAQ-UHFFFAOYSA-N
XLogP4.66
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 18231124
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1324756
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-(4-ethoxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 26949935
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2,5-difluorobenzamide
CID 43030214
N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide
CID 30877349
trans-(1S,2S)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-nitrocyclopropane-1-carboxamide
CID 51959130
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-(2-nitrophenyl)acetamide
CID 35745392
N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1363321
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide
CID 31302777
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]thiophene-3-carboxamide
CID 30484505

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide (CID 26852102) is N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide is CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3C)ccc2C)cc1.
What is the InChIKey of N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is SJJAOBZYJQPMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-4-32-19-12-10-17(11-13-19)25-33(30,31)22-14-18(9-8-15(22)2)24-23(27)20-6-5-7-21(16(20)3)26(28)29/h5-14,25H,4H2,1-3H3,(H,24,27).
What are the key properties of N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide?
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 469.52 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 26852102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).