N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide

C17H30IN5O3S — CID 111185533

IUPACN-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C17H29N5O3S.HI/c1-3-18-17(19-9-6-10-20-26(2,24)25)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
InChIKeyOTBDUEULODQDAI-UHFFFAOYSA-N
MW511.43 g/mol
LogP1.04
Rot. Bonds7

About N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111185533) has the molecular formula C17H30IN5O3S and a molecular weight of 511.43 g/mol. Its IUPAC name is N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111185533
Molecular FormulaC17H30IN5O3S
Molecular Weight511.43 g/mol
Exact Mass511.11
IUPAC NameN-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C17H29N5O3S.HI/c1-3-18-17(19-9-6-10-20-26(2,24)25)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
InChIKeyOTBDUEULODQDAI-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-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazine-1-carboximidamide
CID 111185108
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290433
tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111185755
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428216
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111186292
N-ethyl-N'-[3-(methanesulfonamido)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983998
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185206
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111184699

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111185533) is N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCNS(C)(=O)=O)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OTBDUEULODQDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S.HI/c1-3-18-17(19-9-6-10-20-26(2,24)25)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-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-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-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111185533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).