2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide

C22H21N3O5S — CID 1016301

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O5S/c1-17-10-12-18(13-11-17)15-23-22(26)16-24(19-6-5-7-20(14-19)25(27)28)31(29,30)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyYDLTXQKVPJNCPI-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.41
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 1016301) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID1016301
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O5S/c1-17-10-12-18(13-11-17)15-23-22(26)16-24(19-6-5-7-20(14-19)25(27)28)31(29,30)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyYDLTXQKVPJNCPI-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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Related Compounds

N-Hydroxy-2-[(4-nitro-benzyl)-(3-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 10507152
N-hydroxy-2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10579086
N-hydroxy-2-[[4-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10745748
N-Hydroxy-2-[(4-nitro-benzyl)-(4-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 11757592
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
4-{5-(4-nitrophenyl)-2-oxo-3-[(4-sulfamoylphenyl)amino]-2,5-dihydro-1H-pyrrol-1-yl}benzenesulfonamide
CID 3726862
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116
2-{(2-ethylphenyl)[(4-methylphenyl)sulfonyl]amino}-N-benzylacetamide
CID 1000070
N-(4-Chloro-3-nitro-phenyl)-2-[cyclohexyl-(toluene-4-sulfonyl)-amino]-acetamide
CID 1117367
N-(2,5-Dimethylphenyl)-2-[N-(2-phenylethyl)benzenesulfonamido]acetamide
CID 1141975
N-[4-(acetylamino)phenyl]-2-[4-ethyl(phenylsulfonyl)anilino]acetamide
CID 1210602
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-cyclohexyl-N~1~-(2-methyl-5-nitrophenyl)glycinamide
CID 1294874

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide (CID 1016301) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is YDLTXQKVPJNCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-17-10-12-18(13-11-17)15-23-22(26)16-24(19-6-5-7-20(14-19)25(27)28)31(29,30)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]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 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 1016301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).