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

C19H17Cl2NO5S — CID 135310161

IUPAC2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid
SMILESCCC1(C(=O)NS(=O)(=O)c2cccc(Cl)c2C(=O)O)CCc2c(Cl)cccc21
InChIInChI=1S/C19H17Cl2NO5S/c1-2-19(10-9-11-12(19)5-3-6-13(11)20)18(25)22-28(26,27)15-8-4-7-14(21)16(15)17(23)24/h3-8H,2,9-10H2,1H3,(H,22,25)(H,23,24)
InChIKeySFQXJMBSUYIFIZ-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.79
Rot. Bonds5

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

2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid (PubChem CID 135310161) has the molecular formula C19H17Cl2NO5S and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid
PubChem CID135310161
Molecular FormulaC19H17Cl2NO5S
Molecular Weight442.32 g/mol
Exact Mass441.02
IUPAC Name2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid
SMILESCCC1(C(=O)NS(=O)(=O)c2cccc(Cl)c2C(=O)O)CCc2c(Cl)cccc21
InChIInChI=1S/C19H17Cl2NO5S/c1-2-19(10-9-11-12(19)5-3-6-13(11)20)18(25)22-28(26,27)15-8-4-7-14(21)16(15)17(23)24/h3-8H,2,9-10H2,1H3,(H,22,25)(H,23,24)
InChIKeySFQXJMBSUYIFIZ-UHFFFAOYSA-N
XLogP3.79
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid (CID 135310161) is 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid is CCC1(C(=O)NS(=O)(=O)c2cccc(Cl)c2C(=O)O)CCc2c(Cl)cccc21.
What is the InChIKey of 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid?
The InChIKey is SFQXJMBSUYIFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5S/c1-2-19(10-9-11-12(19)5-3-6-13(11)20)18(25)22-28(26,27)15-8-4-7-14(21)16(15)17(23)24/h3-8H,2,9-10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid?
2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid has a molecular weight of 442.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-chloro-1-ethyl-2,3-dihydroindene-1-carbonyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 135310161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).