methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate

C22H21FN2O4S — CID 170046934

IUPACmethyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(C)cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3F)nc2c1
InChIInChI=1S/C22H21FN2O4S/c1-14-11-20(24-21-12-15(22(26)29-2)5-7-17(14)21)18-8-6-16(13-19(18)23)30(27,28)25-9-3-4-10-25/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyXQBNFQFYIXEKTA-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.92
Rot. Bonds4

About methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate

methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate (PubChem CID 170046934) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate
PubChem CID170046934
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Namemethyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(C)cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3F)nc2c1
InChIInChI=1S/C22H21FN2O4S/c1-14-11-20(24-21-12-15(22(26)29-2)5-7-17(14)21)18-8-6-16(13-19(18)23)30(27,28)25-9-3-4-10-25/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyXQBNFQFYIXEKTA-UHFFFAOYSA-N
XLogP3.92
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 170047041
methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 177071461
2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048283
4-methyl-2-(4-piperidin-1-ylsulfonylphenyl)quinoline-7-carboxylic acid
CID 170048281
methyl 4-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 7695652
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048024
7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid
CID 170047821
methyl 2-(2-fluorophenyl)-4-methoxyquinoline-7-carboxylate
CID 169130532
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
2-[2,6-difluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methyl-N-[2-(methylamino)ethyl]quinoline-7-carboxamide;hydrochloride
CID 168967865
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate?
The IUPAC name of methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate (CID 170046934) is methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate?
The canonical SMILES for methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate is COC(=O)c1ccc2c(C)cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3F)nc2c1.
What is the InChIKey of methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate?
The InChIKey is XQBNFQFYIXEKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-14-11-20(24-21-12-15(22(26)29-2)5-7-17(14)21)18-8-6-16(13-19(18)23)30(27,28)25-9-3-4-10-25/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate?
methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate is sourced from PubChem (CID 170046934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).