2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide

C22H20ClN3O6S — CID 55946422

IUPAC2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C22H20ClN3O6S/c1-2-32-18-9-5-16(6-10-18)25-33(30,31)19-11-12-21(23)20(13-19)22(27)24-14-15-3-7-17(8-4-15)26(28)29/h3-13,25H,2,14H2,1H3,(H,24,27)
InChIKeyDJDLGFJFDKFFPC-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.38
Rot. Bonds9

About 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide

2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide (PubChem CID 55946422) has the molecular formula C22H20ClN3O6S and a molecular weight of 489.94 g/mol. Its IUPAC name is 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide
PubChem CID55946422
Molecular FormulaC22H20ClN3O6S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC Name2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C22H20ClN3O6S/c1-2-32-18-9-5-16(6-10-18)25-33(30,31)19-11-12-21(23)20(13-19)22(27)24-14-15-3-7-17(8-4-15)26(28)29/h3-13,25H,2,14H2,1H3,(H,24,27)
InChIKeyDJDLGFJFDKFFPC-UHFFFAOYSA-N
XLogP4.38
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.38
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

2-chloro-N-[(4-ethoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 92671640
2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
CID 17147139
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 32833050
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 55947275
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
CID 3381194
2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 55370337
1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884373
N-[[4-(ethoxymethyl)phenyl]methyl]-4-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 30874214
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide
CID 55946421

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide (CID 55946422) is 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide is CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide?
The InChIKey is DJDLGFJFDKFFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6S/c1-2-32-18-9-5-16(6-10-18)25-33(30,31)19-11-12-21(23)20(13-19)22(27)24-14-15-3-7-17(8-4-15)26(28)29/h3-13,25H,2,14H2,1H3,(H,24,27).
What are the key properties of 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide?
2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide has a molecular weight of 489.94 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 55946422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).