methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate

C18H19NO4S — CID 122514411

IUPACmethyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H19NO4S/c1-23-18(20)12-9-15-5-3-4-6-17(15)19-13-14-7-10-16(11-8-14)24(2,21)22/h3-12,19H,13H2,1-2H3/b12-9+
InChIKeyCVYQVKLGTKGWSY-FMIVXFBMSA-N
MW345.42 g/mol
LogP2.89
Rot. Bonds6

About methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate

methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate (PubChem CID 122514411) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate
PubChem CID122514411
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H19NO4S/c1-23-18(20)12-9-15-5-3-4-6-17(15)19-13-14-7-10-16(11-8-14)24(2,21)22/h3-12,19H,13H2,1-2H3/b12-9+
InChIKeyCVYQVKLGTKGWSY-FMIVXFBMSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate (CID 122514411) is methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate?
The InChIKey is CVYQVKLGTKGWSY-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-18(20)12-9-15-5-3-4-6-17(15)19-13-14-7-10-16(11-8-14)24(2,21)22/h3-12,19H,13H2,1-2H3/b12-9+.
What are the key properties of methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate has a molecular weight of 345.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 122514411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).