3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide

C25H23ClN2O5S — CID 54253372

IUPAC3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCN(C(=O)C=Cc1cc(O)c(O)c(Cl)c1)c1ccc(S(=O)(=O)NC2Cc3ccccc3C2)cc1
InChIInChI=1S/C25H23ClN2O5S/c1-28(24(30)11-6-16-12-22(26)25(31)23(29)13-16)20-7-9-21(10-8-20)34(32,33)27-19-14-17-4-2-3-5-18(17)15-19/h2-13,19,27,29,31H,14-15H2,1H3
InChIKeyQYHYLBMBHZNGGD-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.87
Rot. Bonds6

About 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide

3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide (PubChem CID 54253372) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide
PubChem CID54253372
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCN(C(=O)C=Cc1cc(O)c(O)c(Cl)c1)c1ccc(S(=O)(=O)NC2Cc3ccccc3C2)cc1
InChIInChI=1S/C25H23ClN2O5S/c1-28(24(30)11-6-16-12-22(26)25(31)23(29)13-16)20-7-9-21(10-8-20)34(32,33)27-19-14-17-4-2-3-5-18(17)15-19/h2-13,19,27,29,31H,14-15H2,1H3
InChIKeyQYHYLBMBHZNGGD-UHFFFAOYSA-N
XLogP3.87
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The IUPAC name of 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide (CID 54253372) is 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide is CN(C(=O)C=Cc1cc(O)c(O)c(Cl)c1)c1ccc(S(=O)(=O)NC2Cc3ccccc3C2)cc1.
What is the InChIKey of 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The InChIKey is QYHYLBMBHZNGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-28(24(30)11-6-16-12-22(26)25(31)23(29)13-16)20-7-9-21(10-8-20)34(32,33)27-19-14-17-4-2-3-5-18(17)15-19/h2-13,19,27,29,31H,14-15H2,1H3.
What are the key properties of 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide?
3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide has a molecular weight of 498.99 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dihydroxyphenyl)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 54253372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).