N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C22H21N3O5S — CID 30173687

IUPACN-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCN(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5S/c1-23(16-18-10-4-2-5-11-18)22(26)17-24(19-12-6-3-7-13-19)31(29,30)21-15-9-8-14-20(21)25(27)28/h2-15H,16-17H2,1H3
InChIKeyFJBUZFZFJAHTQW-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.45
Rot. Bonds8

About N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 30173687) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID30173687
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCN(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5S/c1-23(16-18-10-4-2-5-11-18)22(26)17-24(19-12-6-3-7-13-19)31(29,30)21-15-9-8-14-20(21)25(27)28/h2-15H,16-17H2,1H3
InChIKeyFJBUZFZFJAHTQW-UHFFFAOYSA-N
XLogP3.45
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
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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Related Compounds

N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide
CID 1102369
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676605
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-(2,6-difluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2209477
N-benzyl-2-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 3534369
N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 92852254
2-(N-(2-nitrophenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1319342
N-benzyl-2-(4-chloro-N-methylsulfonylanilino)-N-methylacetamide
CID 30168789

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 30173687) is N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is CN(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is FJBUZFZFJAHTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-23(16-18-10-4-2-5-11-18)22(26)17-24(19-12-6-3-7-13-19)31(29,30)21-15-9-8-14-20(21)25(27)28/h2-15H,16-17H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 439.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 30173687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).