2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid

C17H19N3O4S — CID 45422859

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(=O)O)CC2)cc1
InChIInChI=1S/C17H19N3O4S/c1-13-4-6-14(7-5-13)25(23,24)20-11-9-19(10-12-20)16-15(17(21)22)3-2-8-18-16/h2-8H,9-12H2,1H3,(H,21,22)
InChIKeyAVIXKJOMICRDOM-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.60
Rot. Bonds4

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 45422859) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID45422859
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(=O)O)CC2)cc1
InChIInChI=1S/C17H19N3O4S/c1-13-4-6-14(7-5-13)25(23,24)20-11-9-19(10-12-20)16-15(17(21)22)3-2-8-18-16/h2-8H,9-12H2,1H3,(H,21,22)
InChIKeyAVIXKJOMICRDOM-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 45423400
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 2822709
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxamide
CID 36723813
2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxamide
CID 47087292
[(2R)-2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 59161395
2-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 43421741
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
4-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]thiomorpholine
CID 163446821
4,5-dimethyl-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylpyrimidine
CID 56584266
2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397252

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 45422859) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is AVIXKJOMICRDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-13-4-6-14(7-5-13)25(23,24)20-11-9-19(10-12-20)16-15(17(21)22)3-2-8-18-16/h2-8H,9-12H2,1H3,(H,21,22).
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 45422859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).