2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide

C28H33N3O5S — CID 126191532

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)N/N=C(/C)CC(C)(C)c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H33N3O5S/c1-21(19-28(2,3)22-12-8-6-9-13-22)29-30-27(32)20-31(37(33,34)24-14-10-7-11-15-24)25-18-23(35-4)16-17-26(25)36-5/h6-18H,19-20H2,1-5H3,(H,30,32)/b29-21-
InChIKeyVOPYZBXCNNVXCQ-ANYBSYGZSA-N
MW523.66 g/mol
LogP4.76
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide (PubChem CID 126191532) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
PubChem CID126191532
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)N/N=C(/C)CC(C)(C)c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H33N3O5S/c1-21(19-28(2,3)22-12-8-6-9-13-22)29-30-27(32)20-31(37(33,34)24-14-10-7-11-15-24)25-18-23(35-4)16-17-26(25)36-5/h6-18H,19-20H2,1-5H3,(H,30,32)/b29-21-
InChIKeyVOPYZBXCNNVXCQ-ANYBSYGZSA-N
XLogP4.76
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 6303075
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
CID 126122743
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
CID 126031826
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(1-phenylethyl)acetamide
CID 2889683
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 92644319
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-fluorophenyl)acetamide
CID 1072216
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033421
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535245
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(4-iodo-2-methylphenyl)acetamide
CID 1317158
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(4-methyl-4-phenylpentan-2-yl)acetamide
CID 43895699
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 30304509
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 43876794

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide (CID 126191532) is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide is COc1ccc(OC)c(N(CC(=O)N/N=C(/C)CC(C)(C)c2ccccc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?
The InChIKey is VOPYZBXCNNVXCQ-ANYBSYGZSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-21(19-28(2,3)22-12-8-6-9-13-22)29-30-27(32)20-31(37(33,34)24-14-10-7-11-15-24)25-18-23(35-4)16-17-26(25)36-5/h6-18H,19-20H2,1-5H3,(H,30,32)/b29-21-.
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide?
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide has a molecular weight of 523.66 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide is sourced from PubChem (CID 126191532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).