2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide

C22H21N3O5S — CID 2889961

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C22H21N3O5S/c1-16-8-9-18(14-17(16)2)23-22(26)15-24(19-10-12-20(13-11-19)25(27)28)31(29,30)21-6-4-3-5-7-21/h3-14H,15H2,1-2H3,(H,23,26)
InChIKeyFKQTWLDXEVEUJV-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.05
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 2889961) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide
PubChem CID2889961
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C22H21N3O5S/c1-16-8-9-18(14-17(16)2)23-22(26)15-24(19-10-12-20(13-11-19)25(27)28)31(29,30)21-6-4-3-5-7-21/h3-14H,15H2,1-2H3,(H,23,26)
InChIKeyFKQTWLDXEVEUJV-UHFFFAOYSA-N
XLogP4.05
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.05
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)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126330359
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 2943131
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-bromophenyl)acetamide
CID 2889303
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 2928712
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 2930433
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenoxyphenyl)acetamide
CID 30173217
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(3,4-dimethylphenyl)acetamide
CID 30170238
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3109583
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3,4-dimethylphenyl)acetamide
CID 30169816
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 51344771
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
CID 126035131
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43879887

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide (CID 2889961) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is FKQTWLDXEVEUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-16-8-9-18(14-17(16)2)23-22(26)15-24(19-10-12-20(13-11-19)25(27)28)31(29,30)21-6-4-3-5-7-21/h3-14H,15H2,1-2H3,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 439.49 g/mol, XLogP of 4.05, 7 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 2889961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).