2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid

C22H21FN2O5S — CID 170048283

IUPAC2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCC[C@H]3CO)cc2F)nc2cc(C(=O)O)ccc12
InChIInChI=1S/C22H21FN2O5S/c1-13-9-20(24-21-10-14(22(27)28)4-6-17(13)21)18-7-5-16(11-19(18)23)31(29,30)25-8-2-3-15(25)12-26/h4-7,9-11,15,26H,2-3,8,12H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyGZKOYFNYSAVDFJ-HNNXBMFYSA-N
MW444.48 g/mol
LogP3.19
Rot. Bonds5

About 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid

2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid (PubChem CID 170048283) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
PubChem CID170048283
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCC[C@H]3CO)cc2F)nc2cc(C(=O)O)ccc12
InChIInChI=1S/C22H21FN2O5S/c1-13-9-20(24-21-10-14(22(27)28)4-6-17(13)21)18-7-5-16(11-19(18)23)31(29,30)25-8-2-3-15(25)12-26/h4-7,9-11,15,26H,2-3,8,12H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyGZKOYFNYSAVDFJ-HNNXBMFYSA-N
XLogP3.19
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 177071461
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 170047041
2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048024
2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 61408927
3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 79186864
4-methyl-2-(4-piperidin-1-ylsulfonylphenyl)quinoline-7-carboxylic acid
CID 170048281
[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409282
[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol
CID 116636614
[(2S)-1-(3-bromo-4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 71911370
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid (CID 170048283) is 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid is Cc1cc(-c2ccc(S(=O)(=O)N3CCC[C@H]3CO)cc2F)nc2cc(C(=O)O)ccc12.
What is the InChIKey of 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid?
The InChIKey is GZKOYFNYSAVDFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-13-9-20(24-21-10-14(22(27)28)4-6-17(13)21)18-7-5-16(11-19(18)23)31(29,30)25-8-2-3-15(25)12-26/h4-7,9-11,15,26H,2-3,8,12H2,1H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid?
2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid is sourced from PubChem (CID 170048283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).