3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid

C25H33FN2O5S — CID 68864186

IUPAC3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCCN2CCCC2C)c(C(=O)O)c1OC
InChIInChI=1S/C25H33FN2O5S/c1-4-18-10-12-21(23(25(29)30)24(18)33-3)27-34(31,32)22-13-11-20(26)16-19(22)9-5-6-14-28-15-7-8-17(28)2/h10-13,16-17,27H,4-9,14-15H2,1-3H3,(H,29,30)
InChIKeyFMZLUAJUYNEQAS-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.70
Rot. Bonds11

About 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid

3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid (PubChem CID 68864186) has the molecular formula C25H33FN2O5S and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid
PubChem CID68864186
Molecular FormulaC25H33FN2O5S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCCN2CCCC2C)c(C(=O)O)c1OC
InChIInChI=1S/C25H33FN2O5S/c1-4-18-10-12-21(23(25(29)30)24(18)33-3)27-34(31,32)22-13-11-20(26)16-19(22)9-5-6-14-28-15-7-8-17(28)2/h10-13,16-17,27H,4-9,14-15H2,1-3H3,(H,29,30)
InChIKeyFMZLUAJUYNEQAS-UHFFFAOYSA-N
XLogP4.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid
CID 123423099
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784
3-ethyl-2-methoxy-6-[[2-(2-phenylethyl)phenyl]sulfonylamino]benzoic acid
CID 68862480
(1aS,7bR)-5-[[2-[3-(azetidin-1-yl)propyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71471265
6-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 68864816
(1aS,7bR)-5-[[2-[[[(2R)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470239
methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 90088356
methyl 5-[[2-[[[(2R)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006867
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470569
3-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylic acid
CID 68863364
2,3,4-trimethoxy-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472517
[(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
CID 122420648

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid?
The IUPAC name of 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid (CID 68864186) is 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid.
What is the SMILES notation for 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid?
The canonical SMILES for 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid is CCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCCN2CCCC2C)c(C(=O)O)c1OC.
What is the InChIKey of 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid?
The InChIKey is FMZLUAJUYNEQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O5S/c1-4-18-10-12-21(23(25(29)30)24(18)33-3)27-34(31,32)22-13-11-20(26)16-19(22)9-5-6-14-28-15-7-8-17(28)2/h10-13,16-17,27H,4-9,14-15H2,1-3H3,(H,29,30).
What are the key properties of 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid?
3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid has a molecular weight of 492.61 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid is sourced from PubChem (CID 68864186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).