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

C13H17NO6S — CID 737567

IUPAC(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C13H17NO6S/c1-14(7-8-15)21(18,19)12-9-10(4-6-13(16)17)3-5-11(12)20-2/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyNYYAHTIJXTWLML-GQCTYLIASA-N
MW315.35 g/mol
LogP0.41
Rot. Bonds7

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

(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 737567) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID737567
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C13H17NO6S/c1-14(7-8-15)21(18,19)12-9-10(4-6-13(16)17)3-5-11(12)20-2/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyNYYAHTIJXTWLML-GQCTYLIASA-N
XLogP0.41
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 681547
(E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 1322187
3-(4-Methoxy-3-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}phenyl)acrylic acid
CID 5708114
3-(3-{[(2-Hydroxyethyl)(methyl)amino]sulfonyl}-4,5-dimethoxyphenyl)acrylic acid
CID 737572
3-(Diethylsulfamoyl)-4-methoxybenzoic acid
CID 794499
(E)-3-(4-methoxy-3-((4-methylpiperidin-1-yl)sulfonyl)phenyl)acrylic acid
CID 737341
(2E)-3-[4-Methoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl]acrylic acid
CID 784661
(2E)-3-[4-Methoxy-3-(piperidin-1-ylsulfonyl)phenyl]acrylic acid
CID 805424
4-[(2-Methoxy-5-methylphenyl)sulfonyl]-2,6-dimethylmorpholine
CID 2933021
4-(2-Methoxy-5-methylbenzenesulfonyl)morpholine
CID 775521
(2E)-3-{3-[(3-hydroxypropyl)sulfamoyl]-4,5-dimethoxyphenyl}prop-2-enoic acid
CID 1926154
(2E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493141

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid (CID 737567) is (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO.
What is the InChIKey of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is NYYAHTIJXTWLML-GQCTYLIASA-N. The full InChI is InChI=1S/C13H17NO6S/c1-14(7-8-15)21(18,19)12-9-10(4-6-13(16)17)3-5-11(12)20-2/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 737567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).