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

C20H21NO6S — CID 2482078

IUPAC(E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)CCC3)c1OC
InChIInChI=1S/C20H21NO6S/c1-26-17-10-13(6-9-19(22)23)11-18(20(17)27-2)28(24,25)21-16-8-7-14-4-3-5-15(14)12-16/h6-12,21H,3-5H2,1-2H3,(H,22,23)/b9-6+
InChIKeyDSVHRBRUQWYDIT-RMKNXTFCSA-N
MW403.46 g/mol
LogP3.09
Rot. Bonds7

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

(E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 2482078) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is (E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID2482078
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name(E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)CCC3)c1OC
InChIInChI=1S/C20H21NO6S/c1-26-17-10-13(6-9-19(22)23)11-18(20(17)27-2)28(24,25)21-16-8-7-14-4-3-5-15(14)12-16/h6-12,21H,3-5H2,1-2H3,(H,22,23)/b9-6+
InChIKeyDSVHRBRUQWYDIT-RMKNXTFCSA-N
XLogP3.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.09
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

(E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2086953
(E)-3-[3,4-dimethoxy-5-[(3-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2104779
(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2527080
(E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2086851
(E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2445653
(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
(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
CID 2086862
(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2472735
(E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 2527014
3-[3-[[3,5-Bis(trifluoromethyl)phenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 3258683
3-[3-[(4-Fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 3927120

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 2482078) is (E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)CCC3)c1OC.
What is the InChIKey of (E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is DSVHRBRUQWYDIT-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-26-17-10-13(6-9-19(22)23)11-18(20(17)27-2)28(24,25)21-16-8-7-14-4-3-5-15(14)12-16/h6-12,21H,3-5H2,1-2H3,(H,22,23)/b9-6+.
What are the key properties of (E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 403.46 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2482078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).