2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide

C22H29N3O5S — CID 6303075

IUPAC2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C(/C)C(C)(C)C)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C22H29N3O5S/c1-16(22(2,3)4)23-24-21(26)15-25(31(27,28)18-10-8-7-9-11-18)19-13-12-17(29-5)14-20(19)30-6/h7-14H,15H2,1-6H3,(H,24,26)/b23-16-
InChIKeyKYMYHCGHLCKQLK-KQWNVCNZSA-N
MW447.56 g/mol
LogP3.44
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide

2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide (PubChem CID 6303075) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
PubChem CID6303075
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
SMILESCOc1ccc(N(CC(=O)N/N=C(/C)C(C)(C)C)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C22H29N3O5S/c1-16(22(2,3)4)23-24-21(26)15-25(31(27,28)18-10-8-7-9-11-18)19-13-12-17(29-5)14-20(19)30-6/h7-14H,15H2,1-6H3,(H,24,26)/b23-16-
InChIKeyKYMYHCGHLCKQLK-KQWNVCNZSA-N
XLogP3.44
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.44
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)-2,5-dimethoxyanilino]-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
CID 126191532
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-propan-2-ylacetamide
CID 3139074
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-cyclohexylacetamide
CID 1100043
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-butylacetamide
CID 126136501
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2890006
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-(2-phenoxyethyl)acetamide
CID 5234428
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 124544379
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-naphthalen-1-ylacetamide
CID 999354
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-(2-ethoxyphenyl)acetamide
CID 994355
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124832637
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 126034944
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 5340275

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide (CID 6303075) is 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C(/C)C(C)(C)C)S(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide?
The InChIKey is KYMYHCGHLCKQLK-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-16(22(2,3)4)23-24-21(26)15-25(31(27,28)18-10-8-7-9-11-18)19-13-12-17(29-5)14-20(19)30-6/h7-14H,15H2,1-6H3,(H,24,26)/b23-16-.
What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide is sourced from PubChem (CID 6303075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).