ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid

C20H26FN3O4S — CID 142349168

IUPACethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
SMILESCC.Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cn3)CC2)cc1C(=O)O
InChIInChI=1S/C18H20FN3O4S.C2H6/c1-12-9-13(2)16(10-15(12)18(23)24)27(25,26)22-7-5-21(6-8-22)17-4-3-14(19)11-20-17;1-2/h3-4,9-11H,5-8H2,1-2H3,(H,23,24);1-2H3
InChIKeyFGYBUOYIWZEWLL-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.07
Rot. Bonds4

About ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid

ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid (PubChem CID 142349168) has the molecular formula C20H26FN3O4S and a molecular weight of 423.51 g/mol. Its IUPAC name is ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Nameethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
PubChem CID142349168
Molecular FormulaC20H26FN3O4S
Molecular Weight423.51 g/mol
Exact Mass423.16
IUPAC Nameethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
SMILESCC.Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cn3)CC2)cc1C(=O)O
InChIInChI=1S/C18H20FN3O4S.C2H6/c1-12-9-13(2)16(10-15(12)18(23)24)27(25,26)22-7-5-21(6-8-22)17-4-3-14(19)11-20-17;1-2/h3-4,9-11H,5-8H2,1-2H3,(H,23,24);1-2H3
InChIKeyFGYBUOYIWZEWLL-UHFFFAOYSA-N
XLogP3.07
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334812
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341372
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 9111459
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
CID 107215896
3-(4-methylpiperidin-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121052901
2-pyrrolidin-1-yl-4-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921428
ethane;1-(5-methyl-2-pyridinyl)-4-methylsulfonylpiperazine
CID 143863753
ethane;2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-5-methylpyrimidine
CID 178161753
6-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyridazin-3-amine
CID 121064749
4-[4-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 56923291

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
The IUPAC name of ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid (CID 142349168) is ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid.
What is the SMILES notation for ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
The canonical SMILES for ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid is CC.Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cn3)CC2)cc1C(=O)O.
What is the InChIKey of ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
The InChIKey is FGYBUOYIWZEWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S.C2H6/c1-12-9-13(2)16(10-15(12)18(23)24)27(25,26)22-7-5-21(6-8-22)17-4-3-14(19)11-20-17;1-2/h3-4,9-11H,5-8H2,1-2H3,(H,23,24);1-2H3.
What are the key properties of ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid has a molecular weight of 423.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid is sourced from PubChem (CID 142349168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).