2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide

C23H23N3O5S — CID 126330359

IUPAC2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C23H23N3O5S/c1-16-9-11-19(13-18(16)3)25(32(30,31)21-7-5-4-6-8-21)15-23(27)24-22-14-20(26(28)29)12-10-17(22)2/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyRORGJPSCSQFSMJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.35
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide

2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 126330359) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID126330359
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C23H23N3O5S/c1-16-9-11-19(13-18(16)3)25(32(30,31)21-7-5-4-6-8-21)15-23(27)24-22-14-20(26(28)29)12-10-17(22)2/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyRORGJPSCSQFSMJ-UHFFFAOYSA-N
XLogP4.35
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.35
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)-3,5-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372556
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 1296001
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2,5-dimethylphenyl)acetamide
CID 51345250
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2889961
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 126318667
2-[benzenesulfonyl(ethyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2231731
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126278971
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 2943131
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2,6-dimethylphenyl)acetamide
CID 51345251
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]benzoate
CID 2280082
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-ethylphenyl)acetamide
CID 30169297

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide (CID 126330359) is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is RORGJPSCSQFSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-16-9-11-19(13-18(16)3)25(32(30,31)21-7-5-4-6-8-21)15-23(27)24-22-14-20(26(28)29)12-10-17(22)2/h4-14H,15H2,1-3H3,(H,24,27).
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 453.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 126330359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).