N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide

C21H26N4O7S — CID 5072235

IUPACN-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H26N4O7S/c1-3-24(4-2)33(30,31)16-6-8-20(26)17(14-16)22-21(27)15-5-7-18(19(13-15)25(28)29)23-9-11-32-12-10-23/h5-8,13-14,26H,3-4,9-12H2,1-2H3,(H,22,27)
InChIKeyRUDIQLAFCLKQJS-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.42
Rot. Bonds8

About N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 5072235) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID5072235
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC NameN-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H26N4O7S/c1-3-24(4-2)33(30,31)16-6-8-20(26)17(14-16)22-21(27)15-5-7-18(19(13-15)25(28)29)23-9-11-32-12-10-23/h5-8,13-14,26H,3-4,9-12H2,1-2H3,(H,22,27)
InChIKeyRUDIQLAFCLKQJS-UHFFFAOYSA-N
XLogP2.42
TPSA142.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

N-(2-hydroxy-5-sulfamoylphenyl)-4-nitrobenzamide
CID 4280205
4-(diethylsulfamoyl)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 3557212
4-[4-(2-Hydroxyphenyl)piperazin-1-yl]-3-nitrobenzamide
CID 4373559
N-[3-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 16304816
N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 24979676
N-{5-[(diethylamino)sulfonyl]-2-methoxyphenyl}-4-nitrobenzamide
CID 2793006
N-[3-(dimethylsulfamoyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 3589299
3-(dimethylsulfamoyl)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 4524358
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide
CID 4528001
4-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 3380469
N-(3-fluoro-4-methylphenyl)-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
CID 16961069
N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
CID 16961080

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 5072235) is N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide is CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is RUDIQLAFCLKQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-3-24(4-2)33(30,31)16-6-8-20(26)17(14-16)22-21(27)15-5-7-18(19(13-15)25(28)29)23-9-11-32-12-10-23/h5-8,13-14,26H,3-4,9-12H2,1-2H3,(H,22,27).
What are the key properties of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 478.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 5072235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).