N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C22H21N3O5S — CID 1335882

IUPACN-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O5S/c1-17-11-13-18(14-12-17)15-23-22(26)16-24(19-7-3-2-4-8-19)31(29,30)21-10-6-5-9-20(21)25(27)28/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyAIKXTUQXRIHNAX-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.41
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 1335882) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID1335882
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O5S/c1-17-11-13-18(14-12-17)15-23-22(26)16-24(19-7-3-2-4-8-19)31(29,30)21-10-6-5-9-20(21)25(27)28/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyAIKXTUQXRIHNAX-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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 N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 1335882) is N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is Cc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is AIKXTUQXRIHNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-17-11-13-18(14-12-17)15-23-22(26)16-24(19-7-3-2-4-8-19)31(29,30)21-10-6-5-9-20(21)25(27)28/h2-14H,15-16H2,1H3,(H,23,26).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 439.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 1335882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).