(E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

C18H17N3O6S — CID 31806297

IUPAC(E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc3cn[nH]c23)c1OC
InChIInChI=1S/C18H17N3O6S/c1-26-14-8-11(6-7-16(22)23)9-15(18(14)27-2)28(24,25)21-13-5-3-4-12-10-19-20-17(12)13/h3-10,21H,1-2H3,(H,19,20)(H,22,23)/b7-6+
InChIKeyCSRONNOWNAGXHR-VOTSOKGWSA-N
MW403.42 g/mol
LogP2.48
Rot. Bonds7

About (E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 31806297) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is (E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID31806297
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name(E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc3cn[nH]c23)c1OC
InChIInChI=1S/C18H17N3O6S/c1-26-14-8-11(6-7-16(22)23)9-15(18(14)27-2)28(24,25)21-13-5-3-4-12-10-19-20-17(12)13/h3-10,21H,1-2H3,(H,19,20)(H,22,23)/b7-6+
InChIKeyCSRONNOWNAGXHR-VOTSOKGWSA-N
XLogP2.48
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 31806297) is (E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc3cn[nH]c23)c1OC.
What is the InChIKey of (E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is CSRONNOWNAGXHR-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-26-14-8-11(6-7-16(22)23)9-15(18(14)27-2)28(24,25)21-13-5-3-4-12-10-19-20-17(12)13/h3-10,21H,1-2H3,(H,19,20)(H,22,23)/b7-6+.
What are the key properties of (E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 403.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1H-indazol-7-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 31806297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).