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

C22H21N3O5S — CID 2896431

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O5S/c1-17-7-9-18(10-8-17)15-23-22(26)16-24(19-11-13-20(14-12-19)25(27)28)31(29,30)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyYTCUSCVTGUQNTG-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.41
Rot. Bonds8

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

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 2896431) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID2896431
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O5S/c1-17-7-9-18(10-8-17)15-23-22(26)16-24(19-11-13-20(14-12-19)25(27)28)31(29,30)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyYTCUSCVTGUQNTG-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

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide
CID 2897415
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-chlorophenyl)methyl]acetamide
CID 1364923
2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-benzylacetamide
CID 17433674
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676605
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338759
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
N-benzyl-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345394
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
CID 126035787
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 2943131
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 2279432

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide (CID 2896431) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is YTCUSCVTGUQNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-17-7-9-18(10-8-17)15-23-22(26)16-24(19-11-13-20(14-12-19)25(27)28)31(29,30)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide?
2-[N-(benzenesulfonyl)-4-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)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 2896431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).