(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

C18H17NO8S — CID 2527080

IUPAC(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C18H17NO8S/c1-24-15-7-11(3-6-17(20)21)8-16(18(15)25-2)28(22,23)19-12-4-5-13-14(9-12)27-10-26-13/h3-9,19H,10H2,1-2H3,(H,20,21)/b6-3+
InChIKeyHISWWAZXWHYNEA-ZZXKWVIFSA-N
MW407.40 g/mol
LogP2.33
Rot. Bonds7

About (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 2527080) has the molecular formula C18H17NO8S and a molecular weight of 407.40 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID2527080
Molecular FormulaC18H17NO8S
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Name(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C18H17NO8S/c1-24-15-7-11(3-6-17(20)21)8-16(18(15)25-2)28(22,23)19-12-4-5-13-14(9-12)27-10-26-13/h3-9,19H,10H2,1-2H3,(H,20,21)/b6-3+
InChIKeyHISWWAZXWHYNEA-ZZXKWVIFSA-N
XLogP2.33
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(Benzo[1,3]dioxol-5-ylsulfamoyl)-4-methoxy-phenyl]-acrylic acid
CID 1325325
3-((1,3-Dioxaindan-5-yl)sulfamoyl)benzoic acid
CID 2161805
(E)-3-[3,4-dimethoxy-5-[(3-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2104779
N-(3,4-dimethoxyphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 2240619
3-(6-Acetyl-benzo[1,3]dioxol-5-ylsulfamoyl)-benzoic acid
CID 1448336
(E)-3-[3,4-dimethoxy-5-(piperonylsulfamoyl)phenyl]acrylic acid
CID 1158032
(E)-3-(3-(N-(benzo[d][1,3]dioxol-5-yl)sulfamoyl)-4-methylphenyl)acrylic acid
CID 1325129
(E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2482078
(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2086863
(2E)-3-[3,4-Dimethoxy-5-[[[2-(methylthio)phenyl]amino]sulfonyl]phenyl]-2-propenoic acid
CID 2104470
N-1,3-benzodioxol-5-yl-2-methoxy-5-methylbenzenesulfonamide
CID 2219535
(E)-3-(3-(N-(benzo[d][1,3]dioxol-5-ylmethyl)sulfamoyl)-4-methoxyphenyl)acrylic acid
CID 1106102

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 2527080) is (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1OC.
What is the InChIKey of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is HISWWAZXWHYNEA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H17NO8S/c1-24-15-7-11(3-6-17(20)21)8-16(18(15)25-2)28(22,23)19-12-4-5-13-14(9-12)27-10-26-13/h3-9,19H,10H2,1-2H3,(H,20,21)/b6-3+.
What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 407.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2527080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).