N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide

C22H28N4O7S — CID 4528001

IUPACN-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H28N4O7S/c1-4-25(5-2)34(30,31)17-7-8-19(24-10-12-33-13-11-24)18(15-17)23-22(27)16-6-9-21(32-3)20(14-16)26(28)29/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,27)
InChIKeyBGIQMMXZRCHPIR-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.72
Rot. Bonds9

About N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide

N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 4528001) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide
PubChem CID4528001
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC NameN-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H28N4O7S/c1-4-25(5-2)34(30,31)17-7-8-19(24-10-12-33-13-11-24)18(15-17)23-22(27)16-6-9-21(32-3)20(14-16)26(28)29/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,27)
InChIKeyBGIQMMXZRCHPIR-UHFFFAOYSA-N
XLogP2.72
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-ethoxy-N-{4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}-3-nitrobenzamide
CID 1290529
4-methoxy-N-[2-(4-morpholinyl)phenyl]-3-nitrobenzamide
CID 1291680
4-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 1292253
4-methoxy-3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 1302703
4-ethoxy-3-nitro-N-{[2-(piperidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1305146
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926
4-methoxy-3-nitro-N-{[2-(piperidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1309356
4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 2169717
4-methoxy-3-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2175057
4-ethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]-3-nitrobenzamide
CID 2196431
4-ethoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 2204244
N-[4-(3-ethoxypropylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 2228305

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide (CID 4528001) is N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide is CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is BGIQMMXZRCHPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-4-25(5-2)34(30,31)17-7-8-19(24-10-12-33-13-11-24)18(15-17)23-22(27)16-6-9-21(32-3)20(14-16)26(28)29/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,27).
What are the key properties of N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide?
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 492.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 4528001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).