2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide

C22H21N3O5S — CID 2856680

IUPAC2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H21N3O5S/c1-17(18-10-4-2-5-11-18)23-22(26)16-24(19-12-6-3-7-13-19)31(29,30)21-15-9-8-14-20(21)25(27)28/h2-15,17H,16H2,1H3,(H,23,26)
InChIKeyCAFDFQBQTBXSDC-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.67
Rot. Bonds8

About 2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide

2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide (PubChem CID 2856680) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide
PubChem CID2856680
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H21N3O5S/c1-17(18-10-4-2-5-11-18)23-22(26)16-24(19-12-6-3-7-13-19)31(29,30)21-15-9-8-14-20(21)25(27)28/h2-15,17H,16H2,1H3,(H,23,26)
InChIKeyCAFDFQBQTBXSDC-UHFFFAOYSA-N
XLogP3.67
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.67
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-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide (CID 2856680) is 2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide is CC(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide?
The InChIKey is CAFDFQBQTBXSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-17(18-10-4-2-5-11-18)23-22(26)16-24(19-12-6-3-7-13-19)31(29,30)21-15-9-8-14-20(21)25(27)28/h2-15,17H,16H2,1H3,(H,23,26).
What are the key properties of 2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide?
2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide has a molecular weight of 439.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-nitrophenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 2856680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).