2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H28ClIN4O3S — CID 109385075

IUPAC2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc(Cl)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H27ClN4O3S.HI/c1-3-19-17(22(2)12-14-7-10-25-13-14)20-8-9-21-26(23,24)16-6-4-5-15(18)11-16;/h4-6,11,14,21H,3,7-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyBWMRBGNDVLSTHT-UHFFFAOYSA-N
MW530.86 g/mol
LogP2.17
Rot. Bonds8

About 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385075) has the molecular formula C17H28ClIN4O3S and a molecular weight of 530.86 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385075
Molecular FormulaC17H28ClIN4O3S
Molecular Weight530.86 g/mol
Exact Mass530.06
IUPAC Name2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc(Cl)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H27ClN4O3S.HI/c1-3-19-17(22(2)12-14-7-10-25-13-14)20-8-9-21-26(23,24)16-6-4-5-15(18)11-16;/h4-6,11,14,21H,3,7-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyBWMRBGNDVLSTHT-UHFFFAOYSA-N
XLogP2.17
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.86
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009533
2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383513
N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-3-methylbenzamide
CID 109386823
3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide
CID 109386945
2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383595
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384321
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 109382805
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385075) is 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1cccc(Cl)c1)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BWMRBGNDVLSTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O3S.HI/c1-3-19-17(22(2)12-14-7-10-25-13-14)20-8-9-21-26(23,24)16-6-4-5-15(18)11-16;/h4-6,11,14,21H,3,7-10,12-13H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 530.86 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).