4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid

C16H17N3O4S — CID 6462902

IUPAC4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C16H17N3O4S/c20-16(21)13-4-6-14(7-5-13)24(22,23)19-11-9-18(10-12-19)15-3-1-2-8-17-15/h1-8H,9-12H2,(H,20,21)
InChIKeyUGVKLTXPEGJBHQ-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.29
Rot. Bonds4

About 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid

4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 6462902) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID6462902
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C16H17N3O4S/c20-16(21)13-4-6-14(7-5-13)24(22,23)19-11-9-18(10-12-19)15-3-1-2-8-17-15/h1-8H,9-12H2,(H,20,21)
InChIKeyUGVKLTXPEGJBHQ-UHFFFAOYSA-N
XLogP1.29
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid (CID 6462902) is 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is UGVKLTXPEGJBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-16(21)13-4-6-14(7-5-13)24(22,23)19-11-9-18(10-12-19)15-3-1-2-8-17-15/h1-8H,9-12H2,(H,20,21).
What are the key properties of 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid?
4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 347.40 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 6462902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).