3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid

C18H22N2O4S — CID 167786381

IUPAC3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)(C(=O)O)CC2(C)C)c2ncccc2c1
InChIInChI=1S/C18H22N2O4S/c1-12-8-13-6-5-7-19-15(13)14(9-12)25(23,24)20-11-18(4,16(21)22)10-17(20,2)3/h5-9H,10-11H2,1-4H3,(H,21,22)
InChIKeyLHHIAUKSSHSASG-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.81
Rot. Bonds3

About 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid

3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 167786381) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID167786381
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C)(C(=O)O)CC2(C)C)c2ncccc2c1
InChIInChI=1S/C18H22N2O4S/c1-12-8-13-6-5-7-19-15(13)14(9-12)25(23,24)20-11-18(4,16(21)22)10-17(20,2)3/h5-9H,10-11H2,1-4H3,(H,21,22)
InChIKeyLHHIAUKSSHSASG-UHFFFAOYSA-N
XLogP2.81
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807422
6-methylquinoline-8-sulfonyl fluoride
CID 165453594
(5S)-7-(6-methylquinolin-8-yl)sulfonyl-2,7-diazaspiro[4.5]decane
CID 125436956
6-methyl-N-(2-methylphenyl)quinoline-8-sulfonamide
CID 7304307
6-methyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]quinoline-8-sulfonamide
CID 51966441
N-[(3S,4R)-3-hydroxyoxan-4-yl]-6-methylquinoline-8-sulfonamide
CID 91796213
8-sulfamoylquinoline-6-carboxylic acid
CID 50989782
N-(6-methylquinolin-8-yl)methanesulfonamide
CID 110715581
6-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)quinoline-8-sulfonamide
CID 167777413
N-(6-methylquinolin-8-yl)-5-(2-piperazin-1-ylethylamino)pyrazine-2-carboxamide
CID 151066777
5-methyl-N-(6-methylquinolin-8-yl)pyrazine-2-carboxamide
CID 147349053
8-(4-methyl-4-phenylpiperidin-1-yl)sulfonylquinoline
CID 18338372

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid (CID 167786381) is 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid is Cc1cc(S(=O)(=O)N2CC(C)(C(=O)O)CC2(C)C)c2ncccc2c1.
What is the InChIKey of 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is LHHIAUKSSHSASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12-8-13-6-5-7-19-15(13)14(9-12)25(23,24)20-11-18(4,16(21)22)10-17(20,2)3/h5-9H,10-11H2,1-4H3,(H,21,22).
What are the key properties of 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid?
3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167786381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).