1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine

C21H28ClN3O3S — CID 111862477

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/CCS(C)(=O)=O)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H28ClN3O3S/c1-16(2)28-20-9-7-19(8-10-20)25-21(24-13-14-29(3,26)27)23-12-11-17-5-4-6-18(22)15-17/h4-10,15-16H,11-14H2,1-3H3,(H2,23,24,25)
InChIKeyNQSIIGXHGWUXFV-UHFFFAOYSA-N
MW437.99 g/mol
LogP3.77
Rot. Bonds9

About 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine

1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111862477) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111862477
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/CCS(C)(=O)=O)NCCc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H28ClN3O3S/c1-16(2)28-20-9-7-19(8-10-20)25-21(24-13-14-29(3,26)27)23-12-11-17-5-4-6-18(22)15-17/h4-10,15-16H,11-14H2,1-3H3,(H2,23,24,25)
InChIKeyNQSIIGXHGWUXFV-UHFFFAOYSA-N
XLogP3.77
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 53.77
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

2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111870371
3-[[[2-(3-fluorophenyl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111870350
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111516941
1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111867234
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
1-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111870342
1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872501
1-[2-(3-chlorophenyl)ethyl]-3-[4-(methanesulfonamido)phenyl]urea
CID 108875433
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111196350
1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 17380995
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
2-(3-chloroanilino)-N-(4-propan-2-yloxyphenyl)acetamide
CID 54809371

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine (CID 111862477) is 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(=N/CCS(C)(=O)=O)NCCc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is NQSIIGXHGWUXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-16(2)28-20-9-7-19(8-10-20)25-21(24-13-14-29(3,26)27)23-12-11-17-5-4-6-18(22)15-17/h4-10,15-16H,11-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine?
1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 437.99 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-(2-methylsulfonylethyl)-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111862477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).