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

C19H23N3O4S — CID 110397252

IUPAC2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C19H23N3O4S/c23-19(24)17-9-4-10-20-18(17)21-11-13-22(14-12-21)27(25,26)15-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10H,5,8,11-15H2,(H,23,24)
InChIKeyYZBOCMFFQRPKMH-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.86
Rot. Bonds7

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

2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 110397252) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID110397252
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C19H23N3O4S/c23-19(24)17-9-4-10-20-18(17)21-11-13-22(14-12-21)27(25,26)15-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10H,5,8,11-15H2,(H,23,24)
InChIKeyYZBOCMFFQRPKMH-UHFFFAOYSA-N
XLogP1.86
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397246
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110364704
(2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
CID 110365415
(2-fluorophenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
CID 110365284
3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42440229
4-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]butanamide
CID 25285439
1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
2-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42440195
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
4-(3-phenylpropylsulfonyl)morpholine
CID 560201

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 110397252) is 2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(S(=O)(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is YZBOCMFFQRPKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c23-19(24)17-9-4-10-20-18(17)21-11-13-22(14-12-21)27(25,26)15-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10H,5,8,11-15H2,(H,23,24).
What are the key properties of 2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110397252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).