N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide

C20H16N4O7S — CID 4928896

IUPACN-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O7S/c25-20(15-10-17(23(26)27)12-18(11-15)24(28)29)22-16-6-8-19(9-7-16)32(30,31)21-13-14-4-2-1-3-5-14/h1-12,21H,13H2,(H,22,25)
InChIKeyZEIWYDQROADDRE-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.23
Rot. Bonds8

About N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide

N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide (PubChem CID 4928896) has the molecular formula C20H16N4O7S and a molecular weight of 456.44 g/mol. Its IUPAC name is N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
PubChem CID4928896
Molecular FormulaC20H16N4O7S
Molecular Weight456.44 g/mol
Exact Mass456.07
IUPAC NameN-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O7S/c25-20(15-10-17(23(26)27)12-18(11-15)24(28)29)22-16-6-8-19(9-7-16)32(30,31)21-13-14-4-2-1-3-5-14/h1-12,21H,13H2,(H,22,25)
InChIKeyZEIWYDQROADDRE-UHFFFAOYSA-N
XLogP3.23
TPSA161.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
1-N,4-N-bis[4-(benzylsulfamoyl)phenyl]benzene-1,4-dicarboxamide
CID 4929117
4-[4-(benzylsulfamoyl)phenyl]-N-phenylbenzamide
CID 46385849
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 5052998
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 108799454
4-(benzylsulfamoyl)-N-(3,4-dimethylphenyl)benzamide
CID 109060594
4-(benzylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109060608
N-[4-(benzylsulfamoyl)phenyl]furan-2-carboxamide
CID 1315512
N-[4-(benzylsulfamoyl)phenyl]indolizine-2-carboxamide
CID 167789762
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-[4-[[(3-nitrophenyl)sulfonylamino]methyl]phenyl]furan-2-carboxamide
CID 112808765

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide (CID 4928896) is N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide is O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is ZEIWYDQROADDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O7S/c25-20(15-10-17(23(26)27)12-18(11-15)24(28)29)22-16-6-8-19(9-7-16)32(30,31)21-13-14-4-2-1-3-5-14/h1-12,21H,13H2,(H,22,25).
What are the key properties of N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide?
N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 456.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4928896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).