methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate

C20H19Cl2NO5S — CID 135309894

IUPACmethyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate
SMILESCCC1(C(=O)NS(=O)(=O)c2cccc(Cl)c2C(=O)OC)CCc2c(Cl)cccc21
InChIInChI=1S/C20H19Cl2NO5S/c1-3-20(11-10-12-13(20)6-4-7-14(12)21)19(25)23-29(26,27)16-9-5-8-15(22)17(16)18(24)28-2/h4-9H,3,10-11H2,1-2H3,(H,23,25)
InChIKeyAKUGHHJMDMKERH-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.88
Rot. Bonds5

About methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate

methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate (PubChem CID 135309894) has the molecular formula C20H19Cl2NO5S and a molecular weight of 456.35 g/mol. Its IUPAC name is methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate
PubChem CID135309894
Molecular FormulaC20H19Cl2NO5S
Molecular Weight456.35 g/mol
Exact Mass455.04
IUPAC Namemethyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate
SMILESCCC1(C(=O)NS(=O)(=O)c2cccc(Cl)c2C(=O)OC)CCc2c(Cl)cccc21
InChIInChI=1S/C20H19Cl2NO5S/c1-3-20(11-10-12-13(20)6-4-7-14(12)21)19(25)23-29(26,27)16-9-5-8-15(22)17(16)18(24)28-2/h4-9H,3,10-11H2,1-2H3,(H,23,25)
InChIKeyAKUGHHJMDMKERH-UHFFFAOYSA-N
XLogP3.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate (CID 135309894) is methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate is CCC1(C(=O)NS(=O)(=O)c2cccc(Cl)c2C(=O)OC)CCc2c(Cl)cccc21.
What is the InChIKey of methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate?
The InChIKey is AKUGHHJMDMKERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5S/c1-3-20(11-10-12-13(20)6-4-7-14(12)21)19(25)23-29(26,27)16-9-5-8-15(22)17(16)18(24)28-2/h4-9H,3,10-11H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate?
methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate has a molecular weight of 456.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoate is sourced from PubChem (CID 135309894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).