[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone

C19H23N3O3S — CID 110364704

IUPAC[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C19H23N3O3S/c23-19(18-8-10-20-11-9-18)21-12-14-22(15-13-21)26(24,25)16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2
InChIKeyFQKHQIJKXQAQQP-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.80
Rot. Bonds6

About [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone

[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 110364704) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID110364704
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C19H23N3O3S/c23-19(18-8-10-20-11-9-18)21-12-14-22(15-13-21)26(24,25)16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2
InChIKeyFQKHQIJKXQAQQP-UHFFFAOYSA-N
XLogP1.80
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110364647
(2-fluorophenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
CID 110365284
(2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
CID 110365415
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 110810537
2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397252
[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 25237055
1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 83093371
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone (CID 110364704) is [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(S(=O)(=O)CCCc2ccccc2)CC1.
What is the InChIKey of [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is FQKHQIJKXQAQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-19(18-8-10-20-11-9-18)21-12-14-22(15-13-21)26(24,25)16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2.
What are the key properties of [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone?
[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 373.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110364704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).