1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine

C22H30N4O3S — CID 111576723

IUPAC1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C22H30N4O3S/c1-23-22(24-13-14-30(27,28)26-15-18-7-3-2-4-8-18)25-16-20-9-5-6-10-21(20)29-17-19-11-12-19/h2-10,19,26H,11-17H2,1H3,(H2,23,24,25)
InChIKeyHWCKZERZIFVQNG-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.26
Rot. Bonds11

About 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine

1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111576723) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111576723
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C22H30N4O3S/c1-23-22(24-13-14-30(27,28)26-15-18-7-3-2-4-8-18)25-16-20-9-5-6-10-21(20)29-17-19-11-12-19/h2-10,19,26H,11-17H2,1H3,(H2,23,24,25)
InChIKeyHWCKZERZIFVQNG-UHFFFAOYSA-N
XLogP2.26
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.26
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-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111577179
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111983398
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[2-(benzylsulfamoyl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957739
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine (CID 111576723) is 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is HWCKZERZIFVQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-23-22(24-13-14-30(27,28)26-15-18-7-3-2-4-8-18)25-16-20-9-5-6-10-21(20)29-17-19-11-12-19/h2-10,19,26H,11-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 430.57 g/mol, XLogP of 2.26, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111576723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).