ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate

C19H18ClNO4S — CID 154711272

IUPACethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1Cl)=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18ClNO4S/c1-3-25-19(22)18(13-10-15-6-4-5-7-17(15)20)21-26(23,24)16-11-8-14(2)9-12-16/h4-13H,3H2,1-2H3/b13-10+,21-18-
InChIKeyNKKUOKQTWJRMPR-IIQIUMSASA-N
MW391.88 g/mol
LogP4.05
Rot. Bonds6

About ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate

ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate (PubChem CID 154711272) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
PubChem CID154711272
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Nameethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1Cl)=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18ClNO4S/c1-3-25-19(22)18(13-10-15-6-4-5-7-17(15)20)21-26(23,24)16-11-8-14(2)9-12-16/h4-13H,3H2,1-2H3/b13-10+,21-18-
InChIKeyNKKUOKQTWJRMPR-IIQIUMSASA-N
XLogP4.05
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 139201593
ethyl (E,2Z)-4-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 154711088
ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118
ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate
CID 10337147
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
CID 54351408
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6175557
4-[3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 4650336
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl N-[2-(2-chlorophenyl)ethenylsulfonylamino]carbamate
CID 72685063

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate?
The IUPAC name of ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate (CID 154711272) is ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate.
What is the SMILES notation for ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate?
The canonical SMILES for ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate is CCOC(=O)C(/C=C/c1ccccc1Cl)=N\S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate?
The InChIKey is NKKUOKQTWJRMPR-IIQIUMSASA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-3-25-19(22)18(13-10-15-6-4-5-7-17(15)20)21-26(23,24)16-11-8-14(2)9-12-16/h4-13H,3H2,1-2H3/b13-10+,21-18-.
What are the key properties of ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate?
ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate has a molecular weight of 391.88 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate is sourced from PubChem (CID 154711272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).