methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate

C19H18Cl2N2O4S — CID 143192011

IUPACmethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate
SMILES[H]/N=C(\C=C\C(=O)OC)c1ccc(S(C)(=O)=O)cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2N2O4S/c1-27-19(24)8-7-17(22)15-6-5-14(28(2,25)26)10-18(15)23-11-12-3-4-13(20)9-16(12)21/h3-10,22-23H,11H2,1-2H3/b8-7+,22-17+
InChIKeyZEBITIHSVJSXEL-XKVDIDIPSA-N
MW441.34 g/mol
LogP4.11
Rot. Bonds7

About methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate

methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate (PubChem CID 143192011) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate
PubChem CID143192011
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Namemethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate
SMILES[H]/N=C(\C=C\C(=O)OC)c1ccc(S(C)(=O)=O)cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2N2O4S/c1-27-19(24)8-7-17(22)15-6-5-14(28(2,25)26)10-18(15)23-11-12-3-4-13(20)9-16(12)21/h3-10,22-23H,11H2,1-2H3/b8-7+,22-17+
InChIKeyZEBITIHSVJSXEL-XKVDIDIPSA-N
XLogP4.11
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate
CID 143192048
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
(E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide
CID 143191976
2-[2-[(4-chloro-2-methylphenyl)methylamino]phenyl]-2-iminoacetaldehyde
CID 143179345
2-[2-[(2,4-dichlorophenyl)methylamino]-4-sulfanylphenyl]-2-iminoacetohydrazide
CID 143191965
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
CID 46762442
2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-2-iminoacetohydrazide
CID 143191952
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate (CID 143192011) is methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate is [H]/N=C(\C=C\C(=O)OC)c1ccc(S(C)(=O)=O)cc1NCc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate?
The InChIKey is ZEBITIHSVJSXEL-XKVDIDIPSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-27-19(24)8-7-17(22)15-6-5-14(28(2,25)26)10-18(15)23-11-12-3-4-13(20)9-16(12)21/h3-10,22-23H,11H2,1-2H3/b8-7+,22-17+.
What are the key properties of methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate?
methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate has a molecular weight of 441.34 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate is sourced from PubChem (CID 143192011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).