1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid

C12H14N2O6S — CID 114462048

IUPAC1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCOC(=O)NS(=O)(=O)N1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N2O6S/c1-20-12(17)13-21(18,19)14-6-2-3-8-7-9(11(15)16)4-5-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,13,17)(H,15,16)
InChIKeyPAASXNDMFAUURF-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.74
Rot. Bonds3

About 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 114462048) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID114462048
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCOC(=O)NS(=O)(=O)N1CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N2O6S/c1-20-12(17)13-21(18,19)14-6-2-3-8-7-9(11(15)16)4-5-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,13,17)(H,15,16)
InChIKeyPAASXNDMFAUURF-UHFFFAOYSA-N
XLogP0.74
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(ethylsulfamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 114805400
1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43142373
methyl N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)carbamate
CID 7658093
(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 8777341
ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate
CID 114461698
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
1-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 102662224
1-thiophen-3-ylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 146124471
methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate
CID 61456955
4-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119228969
3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 71853034
1-cyclohexylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 61066001

Frequently Asked Questions

What is the IUPAC name of 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 114462048) is 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid is COC(=O)NS(=O)(=O)N1CCCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is PAASXNDMFAUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-20-12(17)13-21(18,19)14-6-2-3-8-7-9(11(15)16)4-5-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 114462048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).