(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid

C13H17NO5S — CID 931594

IUPAC(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C13H17NO5S/c1-10-3-4-11(5-6-13(16)17)9-12(10)20(18,19)14(2)7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b6-5+
InChIKeyMNUHDRSCIAYZCR-AATRIKPKSA-N
MW299.35 g/mol
LogP0.71
Rot. Bonds6

About (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 931594) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
PubChem CID931594
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C13H17NO5S/c1-10-3-4-11(5-6-13(16)17)9-12(10)20(18,19)14(2)7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b6-5+
InChIKeyMNUHDRSCIAYZCR-AATRIKPKSA-N
XLogP0.71
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid (CID 931594) is (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO.
What is the InChIKey of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is MNUHDRSCIAYZCR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10-3-4-11(5-6-13(16)17)9-12(10)20(18,19)14(2)7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 931594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).