N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C17H30IN5O3S — CID 111186409

IUPACN-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C17H29N5O3S.HI/c1-3-26(24,25)20-10-6-9-19-17(18-2)22-13-11-21(12-14-22)15-7-4-5-8-16(15)23;/h4-5,7-8,20,23H,3,6,9-14H2,1-2H3,(H,18,19);1H
InChIKeyCDJNKPJMJLAZTH-UHFFFAOYSA-N
MW511.43 g/mol
LogP1.04
Rot. Bonds7

About N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111186409) has the molecular formula C17H30IN5O3S and a molecular weight of 511.43 g/mol. Its IUPAC name is N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111186409
Molecular FormulaC17H30IN5O3S
Molecular Weight511.43 g/mol
Exact Mass511.11
IUPAC NameN-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C17H29N5O3S.HI/c1-3-26(24,25)20-10-6-9-19-17(18-2)22-13-11-21(12-14-22)15-7-4-5-8-16(15)23;/h4-5,7-8,20,23H,3,6,9-14H2,1-2H3,(H,18,19);1H
InChIKeyCDJNKPJMJLAZTH-UHFFFAOYSA-N
XLogP1.04
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
4-(2-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177346
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
4-(5-chloro-2-methylphenyl)-N-[3-(ethylsulfonylamino)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111264321
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984215
N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242999
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133420
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133421
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238596
4-(2-hydroxyphenyl)-N-(5-methoxypentyl)-N'-methylpiperazine-1-carboximidamide
CID 111185592
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234153

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111186409) is N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCS(=O)(=O)NCCCN/C(=N\C)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is CDJNKPJMJLAZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S.HI/c1-3-26(24,25)20-10-6-9-19-17(18-2)22-13-11-21(12-14-22)15-7-4-5-8-16(15)23;/h4-5,7-8,20,23H,3,6,9-14H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 511.43 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).