1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine

C13H19ClF2N4O3S — CID 111708887

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H19ClF2N4O3S/c1-17-13(18-5-6-20-24(2,21)22)19-8-9-7-10(14)3-4-11(9)23-12(15)16/h3-4,7,12,20H,5-6,8H2,1-2H3,(H2,17,18,19)
InChIKeyWTQCTGSCFZFPED-UHFFFAOYSA-N
MW384.84 g/mol
LogP1.16
Rot. Bonds8

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine (PubChem CID 111708887) has the molecular formula C13H19ClF2N4O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
PubChem CID111708887
Molecular FormulaC13H19ClF2N4O3S
Molecular Weight384.84 g/mol
Exact Mass384.08
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H19ClF2N4O3S/c1-17-13(18-5-6-20-24(2,21)22)19-8-9-7-10(14)3-4-11(9)23-12(15)16/h3-4,7,12,20H,5-6,8H2,1-2H3,(H2,17,18,19)
InChIKeyWTQCTGSCFZFPED-UHFFFAOYSA-N
XLogP1.16
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 51.16
H-Bond Donors ≤ 53
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'}

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Related Compounds

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
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-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
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-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111990083
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111708925
N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111708549
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111708778
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111708782

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine (CID 111708887) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine is C/N=C(\NCCNS(C)(=O)=O)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The InChIKey is WTQCTGSCFZFPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF2N4O3S/c1-17-13(18-5-6-20-24(2,21)22)19-8-9-7-10(14)3-4-11(9)23-12(15)16/h3-4,7,12,20H,5-6,8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine has a molecular weight of 384.84 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 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-[2-(methanesulfonamido)ethyl]-2-methylguanidine is sourced from PubChem (CID 111708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).