4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one

C14H19N3O3S — CID 131963341

IUPAC4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one
SMILESC=CCCNc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C14H19N3O3S/c1-2-3-7-15-12-5-4-6-13(10-12)21(19,20)17-9-8-16-14(18)11-17/h2,4-6,10,15H,1,3,7-9,11H2,(H,16,18)
InChIKeyDIQBMUDTWZLHPT-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.80
Rot. Bonds6

About 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one

4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one (PubChem CID 131963341) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one
PubChem CID131963341
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one
SMILESC=CCCNc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C14H19N3O3S/c1-2-3-7-15-12-5-4-6-13(10-12)21(19,20)17-9-8-16-14(18)11-17/h2,4-6,10,15H,1,3,7-9,11H2,(H,16,18)
InChIKeyDIQBMUDTWZLHPT-UHFFFAOYSA-N
XLogP0.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
CID 119713483
4-[3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]sulfonylpiperazin-2-one
CID 56502591
tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate
CID 55762447
7-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]heptanamide;hydrochloride
CID 119713468
(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide
CID 119283963
3-cyano-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 39875664
2-(2-methoxyethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]acetamide;hydrochloride
CID 119713498
4-[3-[1-(methylamino)ethyl]phenyl]sulfonylpiperazin-2-one
CID 43506960
4-[4-(ethylamino)phenyl]sulfonylpiperazin-2-one
CID 62144052
4-[3-(1-aminoethyl)phenyl]sulfonylpiperazin-2-one
CID 43106971
2-(diethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 56540459
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422

Frequently Asked Questions

What is the IUPAC name of 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one (CID 131963341) is 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one is C=CCCNc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one?
The InChIKey is DIQBMUDTWZLHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-3-7-15-12-5-4-6-13(10-12)21(19,20)17-9-8-16-14(18)11-17/h2,4-6,10,15H,1,3,7-9,11H2,(H,16,18).
What are the key properties of 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one?
4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one has a molecular weight of 309.39 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(but-3-enylamino)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 131963341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).