2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide

C22H21N3O6S — CID 1296001

IUPAC2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCOc1cccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H21N3O6S/c1-16-11-12-18(25(27)28)14-21(16)23-22(26)15-24(17-7-6-8-19(13-17)31-2)32(29,30)20-9-4-3-5-10-20/h3-14H,15H2,1-2H3,(H,23,26)
InChIKeyLEAITCFNLBVERR-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.75
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide

2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 1296001) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID1296001
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCOc1cccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H21N3O6S/c1-16-11-12-18(25(27)28)14-21(16)23-22(26)15-24(17-7-6-8-19(13-17)31-2)32(29,30)20-9-4-3-5-10-20/h3-14H,15H2,1-2H3,(H,23,26)
InChIKeyLEAITCFNLBVERR-UHFFFAOYSA-N
XLogP3.75
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2,5-dimethoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126278971
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 126318667
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372556
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 1016304
2-(3-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 30270152
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
N-(2,4-dimethylphenyl)-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3139283
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(3,5-dimethylphenyl)acetamide
CID 998295
2-[benzenesulfonyl(ethyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2231731
N-(2-chloro-5-nitrophenyl)-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30276759
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126136458

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide (CID 1296001) is 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide is COc1cccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is LEAITCFNLBVERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-16-11-12-18(25(27)28)14-21(16)23-22(26)15-24(17-7-6-8-19(13-17)31-2)32(29,30)20-9-4-3-5-10-20/h3-14H,15H2,1-2H3,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 455.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 1296001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).