[(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate

C19H19Cl3N2O4S — CID 57337474

IUPAC[(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/CN(c1ccccc1O)S(=O)(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H19Cl3N2O4S/c1-14-8-10-15(11-9-14)29(26,27)24(16-6-2-3-7-17(16)25)12-4-5-13-28-18(23)19(20,21)22/h2-11,23,25H,12-13H2,1H3/b5-4+,23-18+
InChIKeyUMAPJFCRXBBIPJ-RNYRAKKWSA-N
MW477.80 g/mol
LogP4.82
Rot. Bonds7

About [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate

[(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 57337474) has the molecular formula C19H19Cl3N2O4S and a molecular weight of 477.80 g/mol. Its IUPAC name is [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID57337474
Molecular FormulaC19H19Cl3N2O4S
Molecular Weight477.80 g/mol
Exact Mass476.01
IUPAC Name[(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/CN(c1ccccc1O)S(=O)(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H19Cl3N2O4S/c1-14-8-10-15(11-9-14)29(26,27)24(16-6-2-3-7-17(16)25)12-4-5-13-28-18(23)19(20,21)22/h2-11,23,25H,12-13H2,1H3/b5-4+,23-18+
InChIKeyUMAPJFCRXBBIPJ-RNYRAKKWSA-N
XLogP4.82
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.80
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
[(Z)-4-(2-hydroxy-N-(2,4,6-trimethylphenyl)sulfonylanilino)but-2-enyl] methyl carbonate
CID 101095662
N-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 132517238
2-[[(E)-3-(3-methylphenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
CID 154710071
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
CID 154709950
4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 177481573
methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
CID 25150175
ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate
CID 11705349
N-[2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11212940
N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
CID 10980778
N-(2-ethoxyphenyl)-N-ethyl-4-methylbenzenesulfonamide
CID 35767256
N-(chloromethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 69007007

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate (CID 57337474) is [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/CN(c1ccccc1O)S(=O)(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is UMAPJFCRXBBIPJ-RNYRAKKWSA-N. The full InChI is InChI=1S/C19H19Cl3N2O4S/c1-14-8-10-15(11-9-14)29(26,27)24(16-6-2-3-7-17(16)25)12-4-5-13-28-18(23)19(20,21)22/h2-11,23,25H,12-13H2,1H3/b5-4+,23-18+.
What are the key properties of [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 477.80 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2-hydroxy-N-(4-methylphenyl)sulfonylanilino)but-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 57337474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).