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

C17H19N3O4S — CID 56861496

IUPAC3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(-c3cccnc3)c2)CC1
InChIInChI=1S/C17H19N3O4S/c1-19-5-7-20(8-6-19)25(23,24)16-10-14(9-15(11-16)17(21)22)13-3-2-4-18-12-13/h2-4,9-12H,5-8H2,1H3,(H,21,22)
InChIKeyPBEBFUMITPHGPV-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.38
Rot. Bonds4

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

3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid (PubChem CID 56861496) 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-3-ylbenzoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid
PubChem CID56861496
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(-c3cccnc3)c2)CC1
InChIInChI=1S/C17H19N3O4S/c1-19-5-7-20(8-6-19)25(23,24)16-10-14(9-15(11-16)17(21)22)13-3-2-4-18-12-13/h2-4,9-12H,5-8H2,1H3,(H,21,22)
InChIKeyPBEBFUMITPHGPV-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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Related Compounds

3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56877298
3-(4-methylpiperazin-1-yl)sulfonyl-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
CID 56876727
3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56880235
3-pyridin-3-ylbenzoic acid
CID 2795575
N-(furan-2-ylmethyl)-N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-5-phenylbenzamide
CID 26144756
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
6-(4-methylpiperazin-1-yl)-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 82170284
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 166213016
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone;hydrochloride
CID 22711019
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
4-(4-methylpiperazin-1-yl)-2-pyridin-3-ylsulfonyl-1,3-dihydroisoindole
CID 142592094

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid (CID 56861496) is 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid is CN1CCN(S(=O)(=O)c2cc(C(=O)O)cc(-c3cccnc3)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid?
The InChIKey is PBEBFUMITPHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-19-5-7-20(8-6-19)25(23,24)16-10-14(9-15(11-16)17(21)22)13-3-2-4-18-12-13/h2-4,9-12H,5-8H2,1H3,(H,21,22).
What are the key properties of 3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid?
3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-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-3-ylbenzoic acid is sourced from PubChem (CID 56861496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).