methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate

C25H26N2O7S — CID 649520

IUPACmethyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1
InChIInChI=1S/C25H26N2O7S/c1-32-25(29)19-9-5-6-10-23(19)35(30,31)27(18-7-3-2-4-8-18)14-17-11-16-12-21-22(34-15-33-21)13-20(16)26-24(17)28/h5-6,9-13,18H,2-4,7-8,14-15H2,1H3,(H,26,28)
InChIKeyNRNPOECUXDWWBN-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate

methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate (PubChem CID 649520) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate
PubChem CID649520
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Namemethyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1
InChIInChI=1S/C25H26N2O7S/c1-32-25(29)19-9-5-6-10-23(19)35(30,31)27(18-7-3-2-4-8-18)14-17-11-16-12-21-22(34-15-33-21)13-20(16)26-24(17)28/h5-6,9-13,18H,2-4,7-8,14-15H2,1H3,(H,26,28)
InChIKeyNRNPOECUXDWWBN-UHFFFAOYSA-N
XLogP3.57
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate (CID 649520) is methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1.
What is the InChIKey of methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate?
The InChIKey is NRNPOECUXDWWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-32-25(29)19-9-5-6-10-23(19)35(30,31)27(18-7-3-2-4-8-18)14-17-11-16-12-21-22(34-15-33-21)13-20(16)26-24(17)28/h5-6,9-13,18H,2-4,7-8,14-15H2,1H3,(H,26,28).
What are the key properties of methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate?
methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate has a molecular weight of 498.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclohexyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 649520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).