2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine

C19H23N3O3S — CID 111722133

IUPAC2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine
SMILESCS(=O)(=O)CC1(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H23N3O3S/c1-26(23,24)14-19(10-11-19)13-21-18(20)22-15-6-5-9-17(12-15)25-16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3,(H3,20,21,22)
InChIKeyUOHMFEDVUJAGKH-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.03
Rot. Bonds7

About 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine

2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine (PubChem CID 111722133) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine
PubChem CID111722133
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine
SMILESCS(=O)(=O)CC1(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H23N3O3S/c1-26(23,24)14-19(10-11-19)13-21-18(20)22-15-6-5-9-17(12-15)25-16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3,(H3,20,21,22)
InChIKeyUOHMFEDVUJAGKH-UHFFFAOYSA-N
XLogP3.03
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine?
The IUPAC name of 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine (CID 111722133) is 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine is CS(=O)(=O)CC1(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine?
The InChIKey is UOHMFEDVUJAGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-26(23,24)14-19(10-11-19)13-21-18(20)22-15-6-5-9-17(12-15)25-16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3,(H3,20,21,22).
What are the key properties of 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine?
2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine has a molecular weight of 373.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine is sourced from PubChem (CID 111722133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).