N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide

C17H23N3O4S — CID 154870943

IUPACN-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide
SMILESC=CC(=O)NCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H23N3O4S/c1-2-16(21)18-10-6-9-17(22)19-11-13-20(14-12-19)25(23,24)15-7-4-3-5-8-15/h2-5,7-8H,1,6,9-14H2,(H,18,21)
InChIKeyHYKTZIXPZVFUHY-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.60
Rot. Bonds7

About N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide

N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide (PubChem CID 154870943) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide
PubChem CID154870943
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide
SMILESC=CC(=O)NCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H23N3O4S/c1-2-16(21)18-10-6-9-17(22)19-11-13-20(14-12-19)25(23,24)15-7-4-3-5-8-15/h2-5,7-8H,1,6,9-14H2,(H,18,21)
InChIKeyHYKTZIXPZVFUHY-UHFFFAOYSA-N
XLogP0.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
CID 119678275
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938799
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]-4-oxobutanamide
CID 55572982
[5-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-oxopentyl]urea
CID 9327013
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide
CID 55948679
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide (CID 154870943) is N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide is C=CC(=O)NCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide?
The InChIKey is HYKTZIXPZVFUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-2-16(21)18-10-6-9-17(22)19-11-13-20(14-12-19)25(23,24)15-7-4-3-5-8-15/h2-5,7-8H,1,6,9-14H2,(H,18,21).
What are the key properties of N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide?
N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide has a molecular weight of 365.46 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide is sourced from PubChem (CID 154870943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).