2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate

C16H23N3O4S — CID 70415758

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23N3O4S/c1-14(17)13-16(20)23-12-11-18-7-9-19(10-8-18)24(21,22)15-5-3-2-4-6-15/h2-6,13H,7-12,17H2,1H3
InChIKeyKHIVTIKTIPXSGB-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.40
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate

2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate (PubChem CID 70415758) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate
PubChem CID70415758
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23N3O4S/c1-14(17)13-16(20)23-12-11-18-7-9-19(10-8-18)24(21,22)15-5-3-2-4-6-15/h2-6,13H,7-12,17H2,1H3
InChIKeyKHIVTIKTIPXSGB-UHFFFAOYSA-N
XLogP0.40
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
CID 16645445
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
CID 15943858
3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate
CID 102015940
2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate
CID 70416273
1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9044143
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 29195699
1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 75447209
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-2-methylbenzamide
CID 29195358
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398655
1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone
CID 27125267
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
4-(benzenesulfonyl)piperazine-1-carbothioamide
CID 2052028

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate (CID 70415758) is 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate is CC(N)=CC(=O)OCCN1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate?
The InChIKey is KHIVTIKTIPXSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-14(17)13-16(20)23-12-11-18-7-9-19(10-8-18)24(21,22)15-5-3-2-4-6-15/h2-6,13H,7-12,17H2,1H3.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate?
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate has a molecular weight of 353.44 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate is sourced from PubChem (CID 70415758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).