1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C19H23ClF2IN3O3S — CID 111708572

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C19H22ClF2N3O3S.HI/c1-3-23-19(24-11-13-4-7-16(8-5-13)29(2,26)27)25-12-14-10-15(20)6-9-17(14)28-18(21)22;/h4-10,18H,3,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyKDZFEPVQFUOAMY-UHFFFAOYSA-N
MW573.83 g/mol
LogP4.22
Rot. Bonds8

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111708572) has the molecular formula C19H23ClF2IN3O3S and a molecular weight of 573.83 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111708572
Molecular FormulaC19H23ClF2IN3O3S
Molecular Weight573.83 g/mol
Exact Mass573.02
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCc1cc(Cl)ccc1OC(F)F.I
InChIInChI=1S/C19H22ClF2N3O3S.HI/c1-3-23-19(24-11-13-4-7-16(8-5-13)29(2,26)27)25-12-14-10-15(20)6-9-17(14)28-18(21)22;/h4-10,18H,3,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyKDZFEPVQFUOAMY-UHFFFAOYSA-N
XLogP4.22
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
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

4-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111708725
methyl N-[4-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111708720
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111709343
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111197596
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111708729
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111709085
3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111709225
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111708838
2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111990086
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111709005
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111708572) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCc1cc(Cl)ccc1OC(F)F.I.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KDZFEPVQFUOAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N3O3S.HI/c1-3-23-19(24-11-13-4-7-16(8-5-13)29(2,26)27)25-12-14-10-15(20)6-9-17(14)28-18(21)22;/h4-10,18H,3,11-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 573.83 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111708572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).