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

C18H21N3O4S — CID 110397246

IUPAC2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCN(c3ncccc3C(=O)O)CC2)c1
InChIInChI=1S/C18H21N3O4S/c1-14-4-2-5-15(12-14)13-26(24,25)21-10-8-20(9-11-21)17-16(18(22)23)6-3-7-19-17/h2-7,12H,8-11,13H2,1H3,(H,22,23)
InChIKeyWNNJRYCOPJJJGB-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.74
Rot. Bonds5

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

2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 110397246) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID110397246
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCN(c3ncccc3C(=O)O)CC2)c1
InChIInChI=1S/C18H21N3O4S/c1-14-4-2-5-15(12-14)13-26(24,25)21-10-8-20(9-11-21)17-16(18(22)23)6-3-7-19-17/h2-7,12H,8-11,13H2,1H3,(H,22,23)
InChIKeyWNNJRYCOPJJJGB-UHFFFAOYSA-N
XLogP1.74
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397252
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 45422859
1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335072
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 24746587
N-[2-(3-methylphenyl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 60611627
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 110397246) is 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid is Cc1cccc(CS(=O)(=O)N2CCN(c3ncccc3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is WNNJRYCOPJJJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-14-4-2-5-15(12-14)13-26(24,25)21-10-8-20(9-11-21)17-16(18(22)23)6-3-7-19-17/h2-7,12H,8-11,13H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110397246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).