N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide

C21H19N3O6S — CID 1324756

IUPACN-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N3O6S/c1-2-30-17-11-7-16(8-12-17)23-31(28,29)18-13-9-15(10-14-18)22-21(25)19-5-3-4-6-20(19)24(26)27/h3-14,23H,2H2,1H3,(H,22,25)
InChIKeyIHJGGLLRDNYFSI-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.05
Rot. Bonds8

About N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide

N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide (PubChem CID 1324756) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
PubChem CID1324756
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC NameN-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19N3O6S/c1-2-30-17-11-7-16(8-12-17)23-31(28,29)18-13-9-15(10-14-18)22-21(25)19-5-3-4-6-20(19)24(26)27/h3-14,23H,2H2,1H3,(H,22,25)
InChIKeyIHJGGLLRDNYFSI-UHFFFAOYSA-N
XLogP4.05
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.05
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-ethoxyphenyl)-2-nitrobenzamide
CID 711444
N-(4-ethoxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 26949935
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-(2-nitrophenoxy)acetamide
CID 4931088
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
CID 17147139
N-[4-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17130519
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
CID 3381194
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide
CID 26852102
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 997658
N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide
CID 4940473

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide (CID 1324756) is N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
The InChIKey is IHJGGLLRDNYFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-2-30-17-11-7-16(8-12-17)23-31(28,29)18-13-9-15(10-14-18)22-21(25)19-5-3-4-6-20(19)24(26)27/h3-14,23H,2H2,1H3,(H,22,25).
What are the key properties of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide?
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide has a molecular weight of 441.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 1324756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).