1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C14H22F3IN4O3S — CID 111872072

IUPAC1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCS(N)(=O)=O.I
InChIInChI=1S/C14H21F3N4O3S.HI/c1-2-19-13(20-7-8-25(18,22)23)21-9-11-3-5-12(6-4-11)24-10-14(15,16)17;/h3-6H,2,7-10H2,1H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeyKQHOAEGYHLISOR-UHFFFAOYSA-N
MW510.32 g/mol
LogP1.59
Rot. Bonds8

About 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111872072) has the molecular formula C14H22F3IN4O3S and a molecular weight of 510.32 g/mol. Its IUPAC name is 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111872072
Molecular FormulaC14H22F3IN4O3S
Molecular Weight510.32 g/mol
Exact Mass510.04
IUPAC Name1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCS(N)(=O)=O.I
InChIInChI=1S/C14H21F3N4O3S.HI/c1-2-19-13(20-7-8-25(18,22)23)21-9-11-3-5-12(6-4-11)24-10-14(15,16)17;/h3-6H,2,7-10H2,1H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeyKQHOAEGYHLISOR-UHFFFAOYSA-N
XLogP1.59
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
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

1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872073
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111871351
1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111587757
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 110954988
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870927
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872422
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111870949
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147955

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111872072) is 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCS(N)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KQHOAEGYHLISOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3S.HI/c1-2-19-13(20-7-8-25(18,22)23)21-9-11-3-5-12(6-4-11)24-10-14(15,16)17;/h3-6H,2,7-10H2,1H3,(H2,18,22,23)(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 510.32 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111872072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).