5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid

C18H19FN2O5S — CID 27241577

IUPAC5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C18H19FN2O5S/c1-26-17-7-6-15(12-16(17)18(22)23)27(24,25)21-10-8-20(9-11-21)14-4-2-13(19)3-5-14/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyCGGRBMJDCUPJOZ-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.04
Rot. Bonds5

About 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid

5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid (PubChem CID 27241577) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid
PubChem CID27241577
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C18H19FN2O5S/c1-26-17-7-6-15(12-16(17)18(22)23)27(24,25)21-10-8-20(9-11-21)14-4-2-13(19)3-5-14/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyCGGRBMJDCUPJOZ-UHFFFAOYSA-N
XLogP2.04
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1294502
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 2979675
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085531
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
CID 45466358
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 6464219

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid?
The IUPAC name of 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid (CID 27241577) is 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)O.
What is the InChIKey of 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid?
The InChIKey is CGGRBMJDCUPJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-26-17-7-6-15(12-16(17)18(22)23)27(24,25)21-10-8-20(9-11-21)14-4-2-13(19)3-5-14/h2-7,12H,8-11H2,1H3,(H,22,23).
What are the key properties of 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid?
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid has a molecular weight of 394.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 27241577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).