2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide

C27H23N3O6S — CID 126413914

IUPAC2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H23N3O6S/c1-20-25(13-8-14-26(20)30(32)33)28-27(31)19-29(37(34,35)24-11-6-3-7-12-24)21-15-17-23(18-16-21)36-22-9-4-2-5-10-22/h2-18H,19H2,1H3,(H,28,31)
InChIKeyICZHCLMHZRTEOT-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.53
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide

2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 126413914) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID126413914
Molecular FormulaC27H23N3O6S
Molecular Weight517.56 g/mol
Exact Mass517.13
IUPAC Name2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H23N3O6S/c1-20-25(13-8-14-26(20)30(32)33)28-27(31)19-29(37(34,35)24-11-6-3-7-12-24)21-15-17-23(18-16-21)36-22-9-4-2-5-10-22/h2-18H,19H2,1H3,(H,28,31)
InChIKeyICZHCLMHZRTEOT-UHFFFAOYSA-N
XLogP5.53
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.53
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)-4-phenoxyanilino]-N-(2-methylphenyl)acetamide
CID 1262151
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenoxyphenyl)acetamide
CID 30173217
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 92649117
methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate
CID 21371799
2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)-N-(2-phenylphenyl)acetamide
CID 126415624
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 30270285
2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 92649068
N-(3-chloro-2-methylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 1352948
N-(2-methyl-3-nitrophenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 27203177
2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide
CID 141328819
N-(4-iodo-2-methylphenyl)-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 126415460
N-(2,3-dimethylphenyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 23883732

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide (CID 126413914) is 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is ICZHCLMHZRTEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6S/c1-20-25(13-8-14-26(20)30(32)33)28-27(31)19-29(37(34,35)24-11-6-3-7-12-24)21-15-17-23(18-16-21)36-22-9-4-2-5-10-22/h2-18H,19H2,1H3,(H,28,31).
What are the key properties of 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 517.56 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 126413914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).