[(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate

C21H25NO6S — CID 101095662

IUPAC[(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C\CN(c1ccccc1O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H25NO6S/c1-15-13-16(2)20(17(3)14-15)29(25,26)22(18-9-5-6-10-19(18)23)11-7-8-12-28-21(24)27-4/h5-10,13-14,23H,11-12H2,1-4H3/b8-7-
InChIKeyWGYHKVMYAPVKGC-FPLPWBNLSA-N
MW419.50 g/mol
LogP3.85
Rot. Bonds7

About [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate

[(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate (PubChem CID 101095662) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate
PubChem CID101095662
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C\CN(c1ccccc1O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H25NO6S/c1-15-13-16(2)20(17(3)14-15)29(25,26)22(18-9-5-6-10-19(18)23)11-7-8-12-28-21(24)27-4/h5-10,13-14,23H,11-12H2,1-4H3/b8-7-
InChIKeyWGYHKVMYAPVKGC-FPLPWBNLSA-N
XLogP3.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate
CID 57337474
methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
CID 25150175
methyl 2-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 3101202
2-[4-[(2-amino-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-phenylacetic acid
CID 154584168
methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate
CID 11385557
methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate
CID 135315491
methyl 2-(N-(4-acetamidophenyl)sulfonyl-2,4,6-trimethylanilino)acetate
CID 50889481
[(E)-5,5-bis(hydroxymethyl)-6-(2-methylphenyl)hex-2-enyl] methyl carbonate
CID 16720293
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
N-methoxy-2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)sulfonylbenzenesulfonamide
CID 169432194
lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide
CID 167637845
[(E)-3-(2-fluorophenyl)prop-2-enyl] methyl carbonate
CID 101422727

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate?
The IUPAC name of [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate (CID 101095662) is [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate.
What is the SMILES notation for [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate?
The canonical SMILES for [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate is COC(=O)OC/C=C\CN(c1ccccc1O)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate?
The InChIKey is WGYHKVMYAPVKGC-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-15-13-16(2)20(17(3)14-15)29(25,26)22(18-9-5-6-10-19(18)23)11-7-8-12-28-21(24)27-4/h5-10,13-14,23H,11-12H2,1-4H3/b8-7-.
What are the key properties of [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate?
[(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate has a molecular weight of 419.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate is sourced from PubChem (CID 101095662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).