3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid

C17H19N3O4S — CID 56867596

IUPAC3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccncc3)c2)CC1
InChIInChI=1S/C17H19N3O4S/c1-19-6-8-20(9-7-19)25(23,24)16-11-14(10-15(12-16)17(21)22)13-2-4-18-5-3-13/h2-5,10-12H,6-9H2,1H3,(H,21,22)
InChIKeyQBLXMHUSISLUNR-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.38
Rot. Bonds4

About 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid

3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid (PubChem CID 56867596) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid
PubChem CID56867596
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccncc3)c2)CC1
InChIInChI=1S/C17H19N3O4S/c1-19-6-8-20(9-7-19)25(23,24)16-11-14(10-15(12-16)17(21)22)13-2-4-18-5-3-13/h2-5,10-12H,6-9H2,1H3,(H,21,22)
InChIKeyQBLXMHUSISLUNR-UHFFFAOYSA-N
XLogP1.38
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid (CID 56867596) is 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid is CN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccncc3)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid?
The InChIKey is QBLXMHUSISLUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-19-6-8-20(9-7-19)25(23,24)16-11-14(10-15(12-16)17(21)22)13-2-4-18-5-3-13/h2-5,10-12H,6-9H2,1H3,(H,21,22).
What are the key properties of 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid?
3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid has a molecular weight of 361.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-4-ylbenzoic acid is sourced from PubChem (CID 56867596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).