2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide

C21H19N3O5S — CID 1106225

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C21H19N3O5S/c25-21(22-15-17-8-3-1-4-9-17)16-23(18-10-7-11-19(14-18)24(26)27)30(28,29)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,22,25)
InChIKeyXVDMUGUIAWGPNU-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.11
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide (PubChem CID 1106225) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide
PubChem CID1106225
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C21H19N3O5S/c25-21(22-15-17-8-3-1-4-9-17)16-23(18-10-7-11-19(14-18)24(26)27)30(28,29)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,22,25)
InChIKeyXVDMUGUIAWGPNU-UHFFFAOYSA-N
XLogP3.11
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide (CID 1106225) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide is O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide?
The InChIKey is XVDMUGUIAWGPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-21(22-15-17-8-3-1-4-9-17)16-23(18-10-7-11-19(14-18)24(26)27)30(28,29)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,22,25).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide has a molecular weight of 425.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-benzylacetamide is sourced from PubChem (CID 1106225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).