N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide

C21H19N3O5S — CID 130431501

IUPACN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O5S/c25-21(18-10-12-19(13-11-18)24(26)27)22-14-16-6-8-17(9-7-16)15-23-30(28,29)20-4-2-1-3-5-20/h1-13,23H,14-15H2,(H,22,25)
InChIKeyNEALKWPFJNANJW-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.00
Rot. Bonds8

About N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide

N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide (PubChem CID 130431501) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide
PubChem CID130431501
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC NameN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O5S/c25-21(18-10-12-19(13-11-18)24(26)27)22-14-16-6-8-17(9-7-16)15-23-30(28,29)20-4-2-1-3-5-20/h1-13,23H,14-15H2,(H,22,25)
InChIKeyNEALKWPFJNANJW-UHFFFAOYSA-N
XLogP3.00
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.00
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-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide (CID 130431501) is N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide is O=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide?
The InChIKey is NEALKWPFJNANJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-21(18-10-12-19(13-11-18)24(26)27)22-14-16-6-8-17(9-7-16)15-23-30(28,29)20-4-2-1-3-5-20/h1-13,23H,14-15H2,(H,22,25).
What are the key properties of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide?
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide has a molecular weight of 425.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 130431501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).