methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate

C19H19ClN2O5S — CID 156650720

IUPACmethyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3c(Cl)cc(S(N)(=O)=O)cc3C3OCCC23)cc1
InChIInChI=1S/C19H19ClN2O5S/c1-26-19(23)11-4-2-10(3-5-11)16-13-6-7-27-18(13)14-8-12(28(21,24)25)9-15(20)17(14)22-16/h2-5,8-9,13,16,18,22H,6-7H2,1H3,(H2,21,24,25)
InChIKeyDWGGACSIPHKDON-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.02
Rot. Bonds3

About methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate

methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate (PubChem CID 156650720) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate
PubChem CID156650720
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Namemethyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3c(Cl)cc(S(N)(=O)=O)cc3C3OCCC23)cc1
InChIInChI=1S/C19H19ClN2O5S/c1-26-19(23)11-4-2-10(3-5-11)16-13-6-7-27-18(13)14-8-12(28(21,24)25)9-15(20)17(14)22-16/h2-5,8-9,13,16,18,22H,6-7H2,1H3,(H2,21,24,25)
InChIKeyDWGGACSIPHKDON-UHFFFAOYSA-N
XLogP3.02
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate?
The IUPAC name of methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate (CID 156650720) is methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate?
The canonical SMILES for methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate is COC(=O)c1ccc(C2Nc3c(Cl)cc(S(N)(=O)=O)cc3C3OCCC23)cc1.
What is the InChIKey of methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate?
The InChIKey is DWGGACSIPHKDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-26-19(23)11-4-2-10(3-5-11)16-13-6-7-27-18(13)14-8-12(28(21,24)25)9-15(20)17(14)22-16/h2-5,8-9,13,16,18,22H,6-7H2,1H3,(H2,21,24,25).
What are the key properties of methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate?
methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate has a molecular weight of 422.89 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate is sourced from PubChem (CID 156650720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).