7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid

C22H21FN2O5S — CID 170047821

IUPAC7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid
SMILESCOc1cc(S(=O)(=O)N2CCCC2)cc(F)c1-c1cc(C)c2ccc(C(=O)O)nc2c1
InChIInChI=1S/C22H21FN2O5S/c1-13-9-14(10-19-16(13)5-6-18(24-19)22(26)27)21-17(23)11-15(12-20(21)30-2)31(28,29)25-7-3-4-8-25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,26,27)
InChIKeyGIEAZCJCJUZVJO-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.84
Rot. Bonds5

About 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid

7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid (PubChem CID 170047821) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid
PubChem CID170047821
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid
SMILESCOc1cc(S(=O)(=O)N2CCCC2)cc(F)c1-c1cc(C)c2ccc(C(=O)O)nc2c1
InChIInChI=1S/C22H21FN2O5S/c1-13-9-14(10-19-16(13)5-6-18(24-19)22(26)27)21-17(23)11-15(12-20(21)30-2)31(28,29)25-7-3-4-8-25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,26,27)
InChIKeyGIEAZCJCJUZVJO-UHFFFAOYSA-N
XLogP3.84
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(2-fluoro-4-pyrrolidin-1-ylsulfonylphenyl)-4-methylquinoline-7-carboxylate
CID 170046934
4-methyl-2-(4-piperidin-1-ylsulfonylphenyl)quinoline-7-carboxylic acid
CID 170048281
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
CID 20505890
2-[2,6-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-4-methylquinoline-7-carboxylic acid
CID 170048024
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
7-chloro-4-methoxy-6-methylquinoline-2-carboxylic acid
CID 102942140
4-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]quinoline-2-carboxamide
CID 46974547
2-(2-methoxy-5-methylphenyl)-6-piperidin-1-ylsulfonylquinoline-4-carboxylic acid
CID 4024988
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 136578087

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid?
The IUPAC name of 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid (CID 170047821) is 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid.
What is the SMILES notation for 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid?
The canonical SMILES for 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid is COc1cc(S(=O)(=O)N2CCCC2)cc(F)c1-c1cc(C)c2ccc(C(=O)O)nc2c1.
What is the InChIKey of 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid?
The InChIKey is GIEAZCJCJUZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-13-9-14(10-19-16(13)5-6-18(24-19)22(26)27)21-17(23)11-15(12-20(21)30-2)31(28,29)25-7-3-4-8-25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,26,27).
What are the key properties of 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid?
7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)-5-methylquinoline-2-carboxylic acid is sourced from PubChem (CID 170047821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).