methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate

C20H24N4O3S2 — CID 14981590

IUPACmethyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate
SMILESCS/C(=N\S(=O)(=O)c1ccc(NC(C)=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24N4O3S2/c1-16(25)21-17-8-10-19(11-9-17)29(26,27)22-20(28-2)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H,21,25)/b22-20-
InChIKeyZMGMFZVCCNUXJK-XDOYNYLZSA-N
MW432.57 g/mol
LogP2.87
Rot. Bonds4

About methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate

methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate (PubChem CID 14981590) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate
PubChem CID14981590
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Namemethyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate
SMILESCS/C(=N\S(=O)(=O)c1ccc(NC(C)=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24N4O3S2/c1-16(25)21-17-8-10-19(11-9-17)29(26,27)22-20(28-2)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H,21,25)/b22-20-
InChIKeyZMGMFZVCCNUXJK-XDOYNYLZSA-N
XLogP2.87
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate 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

N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 17459284
N-[3-acetamido-5-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17489391
N-[4-[(2R)-3-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 40933065
N-[4-[[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]sulfamoyl]phenyl]acetamide
CID 4203404
methyl 4-(4-acetamidophenyl)piperazine-1-carboxylate
CID 113078316
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
4-(4-acetamidophenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 113107336
N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide
CID 139078728
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 38810187
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate?
The IUPAC name of methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate (CID 14981590) is methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate.
What is the SMILES notation for methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate?
The canonical SMILES for methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate is CS/C(=N\S(=O)(=O)c1ccc(NC(C)=O)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate?
The InChIKey is ZMGMFZVCCNUXJK-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-16(25)21-17-8-10-19(11-9-17)29(26,27)22-20(28-2)24-14-12-23(13-15-24)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H,21,25)/b22-20-.
What are the key properties of methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate?
methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate has a molecular weight of 432.57 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-(4-acetamidophenyl)sulfonyl-4-phenylpiperazine-1-carboximidothioate is sourced from PubChem (CID 14981590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).