(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

C14H19NO7S — CID 737572

IUPAC(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(C)CCO)c1OC
InChIInChI=1S/C14H19NO7S/c1-15(6-7-16)23(19,20)12-9-10(4-5-13(17)18)8-11(21-2)14(12)22-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,17,18)/b5-4+
InChIKeyONHCUTMIBCPUDR-SNAWJCMRSA-N
MW345.37 g/mol
LogP0.41
Rot. Bonds8

About (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 737572) has the molecular formula C14H19NO7S and a molecular weight of 345.37 g/mol. Its IUPAC name is (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID737572
Molecular FormulaC14H19NO7S
Molecular Weight345.37 g/mol
Exact Mass345.09
IUPAC Name(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(C)CCO)c1OC
InChIInChI=1S/C14H19NO7S/c1-15(6-7-16)23(19,20)12-9-10(4-5-13(17)18)8-11(21-2)14(12)22-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,17,18)/b5-4+
InChIKeyONHCUTMIBCPUDR-SNAWJCMRSA-N
XLogP0.41
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,4-dimethoxy-5-(oxolan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 5730441
3-(3-{[(3-Carboxypropyl)amino]sulfonyl}-4,5-dimethoxyphenyl)acrylic acid
CID 1611610
(E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2086847
(2E)-3-[4-Methoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl]acrylic acid
CID 784661
3-[3-(1-Azepanylsulfonyl)-4,5-dimethoxyphenyl]acrylic acid
CID 1742164
(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
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2554286
(E)-3-(3-(N-(2-hydroxyethyl)sulfamoyl)-4,5-dimethoxyphenyl)acrylic acid
CID 1922012
(E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2086944
(E)-3-(3,4-dimethoxy-5-(pyrrolidin-1-ylsulfonyl)phenyl)acrylic acid
CID 737343
(E)-3-(3-(N-(2-hydroxyethyl)-N-methylsulfamoyl)-4-methoxyphenyl)acrylic acid
CID 737567

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 737572) is (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(C)CCO)c1OC.
What is the InChIKey of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is ONHCUTMIBCPUDR-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19NO7S/c1-15(6-7-16)23(19,20)12-9-10(4-5-13(17)18)8-11(21-2)14(12)22-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 345.37 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 737572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).