4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C16H26IN5O3S — CID 110962972

IUPAC4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C16H25N5O3S.HI/c1-3-18-16(21-10-8-20(9-11-21)13(2)22)19-12-14-4-6-15(7-5-14)25(17,23)24;/h4-7H,3,8-12H2,1-2H3,(H,18,19)(H2,17,23,24);1H
InChIKeyAHTZEXNRFKSHBY-UHFFFAOYSA-N
MW495.39 g/mol
LogP0.58
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110962972) has the molecular formula C16H26IN5O3S and a molecular weight of 495.39 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110962972
Molecular FormulaC16H26IN5O3S
Molecular Weight495.39 g/mol
Exact Mass495.08
IUPAC Name4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C16H25N5O3S.HI/c1-3-18-16(21-10-8-20(9-11-21)13(2)22)19-12-14-4-6-15(7-5-14)25(17,23)24;/h4-7H,3,8-12H2,1-2H3,(H,18,19)(H2,17,23,24);1H
InChIKeyAHTZEXNRFKSHBY-UHFFFAOYSA-N
XLogP0.58
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110963164
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 110963257
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963572
N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111132918
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
4-acetyl-N-ethyl-N'-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964020
methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110963462
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110955668
N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111421540
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110962972) is 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AHTZEXNRFKSHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S.HI/c1-3-18-16(21-10-8-20(9-11-21)13(2)22)19-12-14-4-6-15(7-5-14)25(17,23)24;/h4-7H,3,8-12H2,1-2H3,(H,18,19)(H2,17,23,24);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 495.39 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).