1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

C15H17ClF2N4O3S2 — CID 111708925

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C15H17ClF2N4O3S2/c1-20-15(22-8-11-3-5-13(26-11)27(19,23)24)21-7-9-6-10(16)2-4-12(9)25-14(17)18/h2-6,14H,7-8H2,1H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyMJICHNPRPXLJQI-UHFFFAOYSA-N
MW438.91 g/mol
LogP2.52
Rot. Bonds7

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (PubChem CID 111708925) has the molecular formula C15H17ClF2N4O3S2 and a molecular weight of 438.91 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
PubChem CID111708925
Molecular FormulaC15H17ClF2N4O3S2
Molecular Weight438.91 g/mol
Exact Mass438.04
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C15H17ClF2N4O3S2/c1-20-15(22-8-11-3-5-13(26-11)27(19,23)24)21-7-9-6-10(16)2-4-12(9)25-14(17)18/h2-6,14H,7-8H2,1H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyMJICHNPRPXLJQI-UHFFFAOYSA-N
XLogP2.52
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 52.52
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'}

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111901495
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111708887
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111709005
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111709343
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264556
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111709259
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708814
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111991405
N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111709045
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111708778

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (CID 111708925) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The InChIKey is MJICHNPRPXLJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N4O3S2/c1-20-15(22-8-11-3-5-13(26-11)27(19,23)24)21-7-9-6-10(16)2-4-12(9)25-14(17)18/h2-6,14H,7-8H2,1H3,(H2,19,23,24)(H2,20,21,22).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine has a molecular weight of 438.91 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111708925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).