1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid

C13H17NO4S — CID 60858133

IUPAC1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C13H17NO4S/c1-9(2)19(17,18)14-8-4-6-10-11(13(15)16)5-3-7-12(10)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyNACIMXWKERVYSP-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.88
Rot. Bonds3

About 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid

1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 60858133) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID60858133
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C13H17NO4S/c1-9(2)19(17,18)14-8-4-6-10-11(13(15)16)5-3-7-12(10)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyNACIMXWKERVYSP-UHFFFAOYSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60831334
1-[2-(propan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61161658
1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60839961
1-(2-fluoroethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 80695916
1-[2-(dimethylamino)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 54926085
1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60840478
1-(4-methoxybutan-2-yl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 65056934
1-(1-cyclopropylethylcarbamoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61197187
1-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61159737
1-[(3-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 167806762
8-methyl-1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline
CID 64591215
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 56828575

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 60858133) is 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid is CC(C)S(=O)(=O)N1CCCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is NACIMXWKERVYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(2)19(17,18)14-8-4-6-10-11(13(15)16)5-3-7-12(10)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,15,16).
What are the key properties of 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 60858133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).