3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one

C20H25N3O3S — CID 171388196

IUPAC3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-3-4-5-19-20(24)22(2)14-15-23(19)27(25,26)18-8-6-16(7-9-18)17-10-12-21-13-11-17/h6-13,19H,3-5,14-15H2,1-2H3
InChIKeyIWXATAIIKUDBSX-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.77
Rot. Bonds6

About 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one

3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one (PubChem CID 171388196) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one
PubChem CID171388196
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-3-4-5-19-20(24)22(2)14-15-23(19)27(25,26)18-8-6-16(7-9-18)17-10-12-21-13-11-17/h6-13,19H,3-5,14-15H2,1-2H3
InChIKeyIWXATAIIKUDBSX-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide
CID 97435864
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(3R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124993090
(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one
CID 126428549
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
CID 11068432
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
CID 70745000
(3S)-3-butyl-4-(2-pyridin-4-ylethyl)piperazin-2-one
CID 95974116
4-(4-methylsulfonylphenyl)pyridine
CID 119085244

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one?
The IUPAC name of 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one (CID 171388196) is 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one is CCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one?
The InChIKey is IWXATAIIKUDBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-4-5-19-20(24)22(2)14-15-23(19)27(25,26)18-8-6-16(7-9-18)17-10-12-21-13-11-17/h6-13,19H,3-5,14-15H2,1-2H3.
What are the key properties of 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one?
3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one has a molecular weight of 387.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 171388196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).