1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine

C18H23ClN4O3S — CID 111680452

IUPAC1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O3S/c1-13(26-16-7-5-15(19)6-8-16)11-22-18(21-2)23-12-14-3-9-17(10-4-14)27(20,24)25/h3-10,13H,11-12H2,1-2H3,(H2,20,24,25)(H2,21,22,23)
InChIKeyFRXAFWSLAHBDAA-UHFFFAOYSA-N
MW410.93 g/mol
LogP2.12
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111680452) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111680452
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O3S/c1-13(26-16-7-5-15(19)6-8-16)11-22-18(21-2)23-12-14-3-9-17(10-4-14)27(20,24)25/h3-10,13H,11-12H2,1-2H3,(H2,20,24,25)(H2,21,22,23)
InChIKeyFRXAFWSLAHBDAA-UHFFFAOYSA-N
XLogP2.12
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 52.12
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'}

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Related Compounds

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111680477
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111679437
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111678705
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678115
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111680392
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111680695
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111953372
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111679974
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111518278

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (CID 111680452) is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is FRXAFWSLAHBDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-13(26-16-7-5-15(19)6-8-16)11-22-18(21-2)23-12-14-3-9-17(10-4-14)27(20,24)25/h3-10,13H,11-12H2,1-2H3,(H2,20,24,25)(H2,21,22,23).
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 410.93 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111680452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).