4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C21H29ClIN5O2S — CID 111177473

IUPAC4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C21H28ClN5O2S.HI/c1-3-23-21(24-16-17-8-4-6-10-19(17)25-30(2,28)29)27-14-12-26(13-15-27)20-11-7-5-9-18(20)22;/h4-11,25H,3,12-16H2,1-2H3,(H,23,24);1H
InChIKeyCCYQFSHDIRTINP-UHFFFAOYSA-N
MW577.92 g/mol
LogP3.62
Rot. Bonds6

About 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111177473) has the molecular formula C21H29ClIN5O2S and a molecular weight of 577.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111177473
Molecular FormulaC21H29ClIN5O2S
Molecular Weight577.92 g/mol
Exact Mass577.08
IUPAC Name4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C21H28ClN5O2S.HI/c1-3-23-21(24-16-17-8-4-6-10-19(17)25-30(2,28)29)27-14-12-26(13-15-27)20-11-7-5-9-18(20)22;/h4-11,25H,3,12-16H2,1-2H3,(H,23,24);1H
InChIKeyCCYQFSHDIRTINP-UHFFFAOYSA-N
XLogP3.62
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.92
LogP ≤ 53.62
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

N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488350
N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490437
N'-[(2-chlorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955946
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111148234
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983859
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177346
4-(2-chlorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111177382
4-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111177473) is 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)N1CCN(c2ccccc2Cl)CC1.I.
What is the InChIKey of 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is CCYQFSHDIRTINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S.HI/c1-3-23-21(24-16-17-8-4-6-10-19(17)25-30(2,28)29)27-14-12-26(13-15-27)20-11-7-5-9-18(20)22;/h4-11,25H,3,12-16H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 577.92 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111177473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).