N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide

C20H17N3O5S — CID 1303801

IUPACN-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c24-20(18-8-4-5-9-19(18)23(25)26)22-16-10-12-17(13-11-16)29(27,28)21-14-15-6-2-1-3-7-15/h1-13,21H,14H2,(H,22,24)
InChIKeyNADWIAYODRTLEL-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.33
Rot. Bonds7

About N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide

N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide (PubChem CID 1303801) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide
PubChem CID1303801
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c24-20(18-8-4-5-9-19(18)23(25)26)22-16-10-12-17(13-11-16)29(27,28)21-14-15-6-2-1-3-7-15/h1-13,21H,14H2,(H,22,24)
InChIKeyNADWIAYODRTLEL-UHFFFAOYSA-N
XLogP3.33
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide (CID 1303801) is N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide is O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide?
The InChIKey is NADWIAYODRTLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c24-20(18-8-4-5-9-19(18)23(25)26)22-16-10-12-17(13-11-16)29(27,28)21-14-15-6-2-1-3-7-15/h1-13,21H,14H2,(H,22,24).
What are the key properties of N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide?
N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide has a molecular weight of 411.44 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 1303801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).