4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide

C21H18ClN3O6S — CID 3381194

IUPAC4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H18ClN3O6S/c1-2-31-17-8-4-16(5-9-17)24-32(29,30)18-10-6-15(7-11-18)23-21(26)14-3-12-19(22)20(13-14)25(27)28/h3-13,24H,2H2,1H3,(H,23,26)
InChIKeyKGSINJSPMCLOQV-UHFFFAOYSA-N
MW475.91 g/mol
LogP4.70
Rot. Bonds8

About 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide

4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide (PubChem CID 3381194) has the molecular formula C21H18ClN3O6S and a molecular weight of 475.91 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
PubChem CID3381194
Molecular FormulaC21H18ClN3O6S
Molecular Weight475.91 g/mol
Exact Mass475.06
IUPAC Name4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H18ClN3O6S/c1-2-31-17-8-4-16(5-9-17)24-32(29,30)18-10-6-15(7-11-18)23-21(26)14-3-12-19(22)20(13-14)25(27)28/h3-13,24H,2H2,1H3,(H,23,26)
InChIKeyKGSINJSPMCLOQV-UHFFFAOYSA-N
XLogP4.70
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 54.70
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)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
CID 17147139
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 126415208
3-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43909558
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1324756
4-[(4-ethoxyphenyl)sulfonylamino]-N-(3-nitrophenyl)benzamide
CID 2344490
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 126355286
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 19062515
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-methoxybenzamide
CID 17146887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide (CID 3381194) is 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is KGSINJSPMCLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6S/c1-2-31-17-8-4-16(5-9-17)24-32(29,30)18-10-6-15(7-11-18)23-21(26)14-3-12-19(22)20(13-14)25(27)28/h3-13,24H,2H2,1H3,(H,23,26).
What are the key properties of 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 475.91 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3381194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).