1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

C20H26F2IN3O4S — CID 109495054

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C20H25F2N3O4S.HI/c1-2-23-20(24-12-13-30(27,28)17-6-4-3-5-7-17)25-14-18(26)15-8-10-16(11-9-15)29-19(21)22;/h3-11,18-19,26H,2,12-14H2,1H3,(H2,23,24,25);1H
InChIKeyZQBGDVWCJFAVLZ-UHFFFAOYSA-N
MW569.41 g/mol
LogP2.97
Rot. Bonds10

About 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (PubChem CID 109495054) has the molecular formula C20H26F2IN3O4S and a molecular weight of 569.41 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
PubChem CID109495054
Molecular FormulaC20H26F2IN3O4S
Molecular Weight569.41 g/mol
Exact Mass569.07
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C20H25F2N3O4S.HI/c1-2-23-20(24-12-13-30(27,28)17-6-4-3-5-7-17)25-14-18(26)15-8-10-16(11-9-15)29-19(21)22;/h3-11,18-19,26H,2,12-14H2,1H3,(H2,23,24,25);1H
InChIKeyZQBGDVWCJFAVLZ-UHFFFAOYSA-N
XLogP2.97
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
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'}

Analyze 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-anilinopropyl)-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495658
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109495228
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]guanidine;hydroiodide
CID 109495172
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494877
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109494729
N-[2-[[N'-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109494527
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 109495174
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109493932
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109494884
1-[2-(cyclopropylmethoxy)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494965

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (CID 109495054) is 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ZQBGDVWCJFAVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O4S.HI/c1-2-23-20(24-12-13-30(27,28)17-6-4-3-5-7-17)25-14-18(26)15-8-10-16(11-9-15)29-19(21)22;/h3-11,18-19,26H,2,12-14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 569.41 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109495054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).