[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

C23H25NO6S — CID 29199757

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C23H25NO6S/c1-5-13-24(14-6-2)22(25)16-29-23(26)19-9-7-8-10-20(19)30-31(27,28)21-15-17(3)11-12-18(21)4/h5-12,15H,1-2,13-14,16H2,3-4H3
InChIKeyAIMIMXAQIMTFHX-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.43
Rot. Bonds10

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 29199757) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID29199757
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C23H25NO6S/c1-5-13-24(14-6-2)22(25)16-29-23(26)19-9-7-8-10-20(19)30-31(27,28)21-15-17(3)11-12-18(21)4/h5-12,15H,1-2,13-14,16H2,3-4H3
InChIKeyAIMIMXAQIMTFHX-UHFFFAOYSA-N
XLogP3.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535232
[2-(butylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535132
methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
CID 2535315
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535122
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585
(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 8954366
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 16543615
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 137300438
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 32971847
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 55311314

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 29199757) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is C=CCN(CC=C)C(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is AIMIMXAQIMTFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-5-13-24(14-6-2)22(25)16-29-23(26)19-9-7-8-10-20(19)30-31(27,28)21-15-17(3)11-12-18(21)4/h5-12,15H,1-2,13-14,16H2,3-4H3.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 443.52 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 29199757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).