5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid

C22H25FN2O4S — CID 59679526

IUPAC5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(CN3CCc4ccccc4C3)CC2)ccc1F
InChIInChI=1S/C22H25FN2O4S/c23-21-6-5-19(13-20(21)22(26)27)30(28,29)25-11-7-16(8-12-25)14-24-10-9-17-3-1-2-4-18(17)15-24/h1-6,13,16H,7-12,14-15H2,(H,26,27)
InChIKeyFBJRZNBUQIWVGQ-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.98
Rot. Bonds5

About 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid

5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid (PubChem CID 59679526) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
PubChem CID59679526
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(CN3CCc4ccccc4C3)CC2)ccc1F
InChIInChI=1S/C22H25FN2O4S/c23-21-6-5-19(13-20(21)22(26)27)30(28,29)25-11-7-16(8-12-25)14-24-10-9-17-3-1-2-4-18(17)15-24/h1-6,13,16H,7-12,14-15H2,(H,26,27)
InChIKeyFBJRZNBUQIWVGQ-UHFFFAOYSA-N
XLogP2.98
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid with MolForge

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Related Compounds

2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 20506103
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 51356162
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 39633947
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide
CID 86939438
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 61073207
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid (CID 59679526) is 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCC(CN3CCc4ccccc4C3)CC2)ccc1F.
What is the InChIKey of 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is FBJRZNBUQIWVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c23-21-6-5-19(13-20(21)22(26)27)30(28,29)25-11-7-16(8-12-25)14-24-10-9-17-3-1-2-4-18(17)15-24/h1-6,13,16H,7-12,14-15H2,(H,26,27).
What are the key properties of 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid?
5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 432.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 59679526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).