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

C21H27N3O3S — CID 111577179

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C21H27N3O3S/c1-22-21(23-13-14-28(25,26)19-8-3-2-4-9-19)24-15-18-7-5-6-10-20(18)27-16-17-11-12-17/h2-10,17H,11-16H2,1H3,(H2,22,23,24)
InChIKeyCUWFCVYVRHTZAZ-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.61
Rot. Bonds9

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

1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111577179) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111577179
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C21H27N3O3S/c1-22-21(23-13-14-28(25,26)19-8-3-2-4-9-19)24-15-18-7-5-6-10-20(18)27-16-17-11-12-17/h2-10,17H,11-16H2,1H3,(H2,22,23,24)
InChIKeyCUWFCVYVRHTZAZ-UHFFFAOYSA-N
XLogP2.61
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.61
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'}

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Related Compounds

1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576723
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111983398
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-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
N-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111576500
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111576836
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409608

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine (CID 111577179) is 1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCCS(=O)(=O)c1ccccc1)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is CUWFCVYVRHTZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-22-21(23-13-14-28(25,26)19-8-3-2-4-9-19)24-15-18-7-5-6-10-20(18)27-16-17-11-12-17/h2-10,17H,11-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine?
1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 401.53 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111577179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).