N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

C17H31IN4O3S2 — CID 111958350

IUPACN'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(OCC)CC1.I
InChIInChI=1S/C17H30N4O3S2.HI/c1-5-18-17(21-11-9-14(10-12-21)24-6-2)19-13-15-7-8-16(25-15)26(22,23)20(3)4;/h7-8,14H,5-6,9-13H2,1-4H3,(H,18,19);1H
InChIKeyQFERUUHVJOHYMW-UHFFFAOYSA-N
MW530.50 g/mol
LogP2.58
Rot. Bonds7

About N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111958350) has the molecular formula C17H31IN4O3S2 and a molecular weight of 530.50 g/mol. Its IUPAC name is N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111958350
Molecular FormulaC17H31IN4O3S2
Molecular Weight530.50 g/mol
Exact Mass530.09
IUPAC NameN'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(OCC)CC1.I
InChIInChI=1S/C17H30N4O3S2.HI/c1-5-18-17(21-11-9-14(10-12-21)24-6-2)19-13-15-7-8-16(25-15)26(22,23)20(3)4;/h7-8,14H,5-6,9-13H2,1-4H3,(H,18,19);1H
InChIKeyQFERUUHVJOHYMW-UHFFFAOYSA-N
XLogP2.58
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 52.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-phenoxy-N'-[(5-sulfamoylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 109427599
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959786
4-ethoxy-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111958145
1-cyclohexyl-2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethylguanidine
CID 110957332
4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959118
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959752
4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960418
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144865
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128758
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734

Frequently Asked Questions

What is the IUPAC name of N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (CID 111958350) is N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)N1CCC(OCC)CC1.I.
What is the InChIKey of N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is QFERUUHVJOHYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S2.HI/c1-5-18-17(21-11-9-14(10-12-21)24-6-2)19-13-15-7-8-16(25-15)26(22,23)20(3)4;/h7-8,14H,5-6,9-13H2,1-4H3,(H,18,19);1H.
What are the key properties of N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111958350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).