8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

C17H17N3O7S — CID 68566556

IUPAC8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
SMILESCN(CC1OCCO1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(=O)O)c3c2c1
InChIInChI=1S/C17H17N3O7S/c1-20(8-13-26-4-5-27-13)28(24,25)9-2-3-12-10(6-9)14-11(17(22)23)7-18-15(14)16(21)19-12/h2-3,6-7,13,18H,4-5,8H2,1H3,(H,19,21)(H,22,23)
InChIKeyXAOPZXUAJYDOAX-UHFFFAOYSA-N
MW407.40 g/mol
LogP0.70
Rot. Bonds5

About 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (PubChem CID 68566556) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
PubChem CID68566556
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
SMILESCN(CC1OCCO1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(=O)O)c3c2c1
InChIInChI=1S/C17H17N3O7S/c1-20(8-13-26-4-5-27-13)28(24,25)9-2-3-12-10(6-9)14-11(17(22)23)7-18-15(14)16(21)19-12/h2-3,6-7,13,18H,4-5,8H2,1H3,(H,19,21)(H,22,23)
InChIKeyXAOPZXUAJYDOAX-UHFFFAOYSA-N
XLogP0.70
TPSA141.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The IUPAC name of 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (CID 68566556) is 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.
What is the SMILES notation for 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The canonical SMILES for 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is CN(CC1OCCO1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(=O)O)c3c2c1.
What is the InChIKey of 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The InChIKey is XAOPZXUAJYDOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7S/c1-20(8-13-26-4-5-27-13)28(24,25)9-2-3-12-10(6-9)14-11(17(22)23)7-18-15(14)16(21)19-12/h2-3,6-7,13,18H,4-5,8H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid has a molecular weight of 407.40 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,3-dioxolan-2-ylmethyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is sourced from PubChem (CID 68566556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).