1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine

C22H32N4O3S — CID 111862519

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\Cc1ccccc1C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H32N4O3S/c1-5-30(27,28)25-15-14-23-22(24-16-19-9-7-6-8-18(19)4)26-20-10-12-21(13-11-20)29-17(2)3/h6-13,17,25H,5,14-16H2,1-4H3,(H2,23,24,26)
InChIKeyFLWCVWQVSSRYGW-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.28
Rot. Bonds10

About 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine

1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111862519) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111862519
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\Cc1ccccc1C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C22H32N4O3S/c1-5-30(27,28)25-15-14-23-22(24-16-19-9-7-6-8-18(19)4)26-20-10-12-21(13-11-20)29-17(2)3/h6-13,17,25H,5,14-16H2,1-4H3,(H2,23,24,26)
InChIKeyFLWCVWQVSSRYGW-UHFFFAOYSA-N
XLogP3.28
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862583
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862660
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494318
2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111093527
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111865444
1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100590551
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111359272
1-(2-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]methanesulfonamide
CID 30386508
N-[2-(2-methylphenyl)ethyl]-4-propan-2-yloxyaniline
CID 54799793

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111862519) is 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine is CCS(=O)(=O)NCCN/C(=N\Cc1ccccc1C)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is FLWCVWQVSSRYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-5-30(27,28)25-15-14-23-22(24-16-19-9-7-6-8-18(19)4)26-20-10-12-21(13-11-20)29-17(2)3/h6-13,17,25H,5,14-16H2,1-4H3,(H2,23,24,26).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine?
1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 432.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111862519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).