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

C18H20FN3O4S — CID 134500650

IUPAC5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cn3)CC2)cc1C(=O)O
InChIInChI=1S/C18H20FN3O4S/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/h3-4,9-11H,5-8H2,1-2H3,(H,23,24)
InChIKeyGTUKBRNFCXMENV-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.05
Rot. Bonds4

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

5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid (PubChem CID 134500650) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
PubChem CID134500650
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cn3)CC2)cc1C(=O)O
InChIInChI=1S/C18H20FN3O4S/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/h3-4,9-11H,5-8H2,1-2H3,(H,23,24)
InChIKeyGTUKBRNFCXMENV-UHFFFAOYSA-N
XLogP2.05
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid (CID 134500650) is 5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cn3)CC2)cc1C(=O)O.
What is the InChIKey of 5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
The InChIKey is GTUKBRNFCXMENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/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/h3-4,9-11H,5-8H2,1-2H3,(H,23,24).
What are the key properties of 5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]sulfonyl-2,4-dimethylbenzoic acid is sourced from PubChem (CID 134500650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).