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

C22H28N4O6S — CID 24818060

IUPACN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1C
InChIInChI=1S/C22H28N4O6S/c1-4-25(5-2)33(30,31)21-14-17(7-6-16(21)3)23-22(27)19-15-18(26(28)29)8-9-20(19)24-10-12-32-13-11-24/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,27)
InChIKeyCYDNRXFEUAWGMD-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.02
Rot. Bonds8

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

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 24818060) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID24818060
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1C
InChIInChI=1S/C22H28N4O6S/c1-4-25(5-2)33(30,31)21-14-17(7-6-16(21)3)23-22(27)19-15-18(26(28)29)8-9-20(19)24-10-12-32-13-11-24/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,27)
InChIKeyCYDNRXFEUAWGMD-UHFFFAOYSA-N
XLogP3.02
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 24818060) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1C.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is CYDNRXFEUAWGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-4-25(5-2)33(30,31)21-14-17(7-6-16(21)3)23-22(27)19-15-18(26(28)29)8-9-20(19)24-10-12-32-13-11-24/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 476.56 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 24818060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).