3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide

C22H21ClN4O5S — CID 26446007

IUPAC3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H21ClN4O5S/c1-26(20-6-3-5-17(23)15-20)33(31,32)21-7-2-4-16(14-21)22(28)25-13-12-24-18-8-10-19(11-9-18)27(29)30/h2-11,14-15,24H,12-13H2,1H3,(H,25,28)
InChIKeyWGASKRFBPPUGAW-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.92
Rot. Bonds9

About 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide

3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 26446007) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID26446007
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Name3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H21ClN4O5S/c1-26(20-6-3-5-17(23)15-20)33(31,32)21-7-2-4-16(14-21)22(28)25-13-12-24-18-8-10-19(11-9-18)27(29)30/h2-11,14-15,24H,12-13H2,1H3,(H,25,28)
InChIKeyWGASKRFBPPUGAW-UHFFFAOYSA-N
XLogP3.92
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.92
H-Bond Donors ≤ 52
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

3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 78783671
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505867
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2-methoxyethyl)benzamide
CID 27659280
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2-phenoxyethyl)benzamide
CID 26903815
N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41262654
3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2345454
N-(1-amino-2-methylpropan-2-yl)-3-[(3-chlorophenyl)-methylsulfamoyl]benzamide;hydrochloride
CID 119522322
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 55575626
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 78857000
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553641
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]benzamide
CID 24613023

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide (CID 26446007) is 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide is CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is WGASKRFBPPUGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c1-26(20-6-3-5-17(23)15-20)33(31,32)21-7-2-4-16(14-21)22(28)25-13-12-24-18-8-10-19(11-9-18)27(29)30/h2-11,14-15,24H,12-13H2,1H3,(H,25,28).
What are the key properties of 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide?
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 488.95 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 26446007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).