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

C23H23FN2O5S — CID 177071461

IUPACmethyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(C)cc(-c3ccc(S(=O)(=O)N4CCC[C@H]4CO)cc3F)nc2c1
InChIInChI=1S/C23H23FN2O5S/c1-14-10-21(25-22-11-15(23(28)31-2)5-7-18(14)22)19-8-6-17(12-20(19)24)32(29,30)26-9-3-4-16(26)13-27/h5-8,10-12,16,27H,3-4,9,13H2,1-2H3/t16-/m0/s1
InChIKeyYEZKBZYWXFJZSN-INIZCTEOSA-N
MW458.51 g/mol
LogP3.28
Rot. Bonds5

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

methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate (PubChem CID 177071461) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
PubChem CID177071461
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Namemethyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(C)cc(-c3ccc(S(=O)(=O)N4CCC[C@H]4CO)cc3F)nc2c1
InChIInChI=1S/C23H23FN2O5S/c1-14-10-21(25-22-11-15(23(28)31-2)5-7-18(14)22)19-8-6-17(12-20(19)24)32(29,30)26-9-3-4-16(26)13-27/h5-8,10-12,16,27H,3-4,9,13H2,1-2H3/t16-/m0/s1
InChIKeyYEZKBZYWXFJZSN-INIZCTEOSA-N
XLogP3.28
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048283
methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate
CID 170046934
methyl 2-[2-fluoro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate
CID 170047041
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol
CID 116636614
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 61408927
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369
[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409282
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
[(2S)-1-(3-bromo-4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 71911370
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate?
The IUPAC name of methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate (CID 177071461) is methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate is COC(=O)c1ccc2c(C)cc(-c3ccc(S(=O)(=O)N4CCC[C@H]4CO)cc3F)nc2c1.
What is the InChIKey of methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate?
The InChIKey is YEZKBZYWXFJZSN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-14-10-21(25-22-11-15(23(28)31-2)5-7-18(14)22)19-8-6-17(12-20(19)24)32(29,30)26-9-3-4-16(26)13-27/h5-8,10-12,16,27H,3-4,9,13H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate?
methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylate is sourced from PubChem (CID 177071461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).