ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid

C13H19NO4S — CID 159380558

IUPACethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCC.CS(=O)(=O)N1C[C@H](C(=O)O)Cc2ccccc21
InChIInChI=1S/C11H13NO4S.C2H6/c1-17(15,16)12-7-9(11(13)14)6-8-4-2-3-5-10(8)12;1-2/h2-5,9H,6-7H2,1H3,(H,13,14);1-2H3/t9-;/m1./s1
InChIKeyLKVUBLRZWBNJCU-SBSPUUFOSA-N
MW285.37 g/mol
LogP1.74
Rot. Bonds2

About ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid

ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 159380558) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Nameethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID159380558
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Nameethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCC.CS(=O)(=O)N1C[C@H](C(=O)O)Cc2ccccc21
InChIInChI=1S/C11H13NO4S.C2H6/c1-17(15,16)12-7-9(11(13)14)6-8-4-2-3-5-10(8)12;1-2/h2-5,9H,6-7H2,1H3,(H,13,14);1-2H3/t9-;/m1./s1
InChIKeyLKVUBLRZWBNJCU-SBSPUUFOSA-N
XLogP1.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480885
1-(2-methylsulfonylacetyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902475
1-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126662522
2,2-dimethyl-3-[(3S)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 157401411
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480773
1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903130
disodium;2,3-dihydro-1H-indene-2-carboxylic acid;hydride
CID 173251406
3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107388774
1-butanoyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902190
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one
CID 158485932

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 159380558) is ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid is CC.CS(=O)(=O)N1C[C@H](C(=O)O)Cc2ccccc21.
What is the InChIKey of ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is LKVUBLRZWBNJCU-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H13NO4S.C2H6/c1-17(15,16)12-7-9(11(13)14)6-8-4-2-3-5-10(8)12;1-2/h2-5,9H,6-7H2,1H3,(H,13,14);1-2H3/t9-;/m1./s1.
What are the key properties of ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid?
ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 159380558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).