(Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid

C18H17NO5S — CID 46230743

IUPAC(Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(/C(=C/c2ccc(S(C)(=O)=O)cc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)19-15-7-5-14(6-8-15)17(18(21)22)11-13-3-9-16(10-4-13)25(2,23)24/h3-11H,1-2H3,(H,19,20)(H,21,22)/b17-11-
InChIKeyLPCXGKFEWGKXLZ-BOPFTXTBSA-N
MW359.40 g/mol
LogP2.67
Rot. Bonds5

About (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid

(Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 46230743) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID46230743
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name(Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(/C(=C/c2ccc(S(C)(=O)=O)cc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)19-15-7-5-14(6-8-15)17(18(21)22)11-13-3-9-16(10-4-13)25(2,23)24/h3-11H,1-2H3,(H,19,20)(H,21,22)/b17-11-
InChIKeyLPCXGKFEWGKXLZ-BOPFTXTBSA-N
XLogP2.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 46230743) is (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid is CC(=O)Nc1ccc(/C(=C/c2ccc(S(C)(=O)=O)cc2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is LPCXGKFEWGKXLZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12(20)19-15-7-5-14(6-8-15)17(18(21)22)11-13-3-9-16(10-4-13)25(2,23)24/h3-11H,1-2H3,(H,19,20)(H,21,22)/b17-11-.
What are the key properties of (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
(Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 359.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-acetamidophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 46230743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).