[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone

C20H25N3O3S — CID 25237055

IUPAC[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-2-3-4-17-5-7-19(8-6-17)27(25,26)23-15-13-22(14-16-23)20(24)18-9-11-21-12-10-18/h5-12H,2-4,13-16H2,1H3
InChIKeyMNLYOHCBCNGMEC-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.57
Rot. Bonds6

About [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone

[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 25237055) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID25237055
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-2-3-4-17-5-7-19(8-6-17)27(25,26)23-15-13-22(14-16-23)20(24)18-9-11-21-12-10-18/h5-12H,2-4,13-16H2,1H3
InChIKeyMNLYOHCBCNGMEC-UHFFFAOYSA-N
XLogP2.57
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8624100
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110364704
(3-aminophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119686746
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone (CID 25237055) is [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone is CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is MNLYOHCBCNGMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-2-3-4-17-5-7-19(8-6-17)27(25,26)23-15-13-22(14-16-23)20(24)18-9-11-21-12-10-18/h5-12H,2-4,13-16H2,1H3.
What are the key properties of [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone?
[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 387.51 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 25237055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).