1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine

C19H26N4O2S — CID 111062609

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\Cc1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-3-26(24,25)22-14-13-20-19(23-18-7-5-4-6-8-18)21-15-17-11-9-16(2)10-12-17/h4-12,22H,3,13-15H2,1-2H3,(H2,20,21,23)
InChIKeyMCZDNAPPAVSSFM-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.49
Rot. Bonds8

About 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine

1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine (PubChem CID 111062609) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
PubChem CID111062609
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\Cc1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-3-26(24,25)22-14-13-20-19(23-18-7-5-4-6-8-18)21-15-17-11-9-16(2)10-12-17/h4-12,22H,3,13-15H2,1-2H3,(H2,20,21,23)
InChIKeyMCZDNAPPAVSSFM-UHFFFAOYSA-N
XLogP2.49
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111066409
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915
2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide
CID 111465101
2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
CID 111066149
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111076166
1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine (CID 111062609) is 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine is CCS(=O)(=O)NCCN/C(=N\Cc1ccc(C)cc1)Nc1ccccc1.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The InChIKey is MCZDNAPPAVSSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-3-26(24,25)22-14-13-20-19(23-18-7-5-4-6-8-18)21-15-17-11-9-16(2)10-12-17/h4-12,22H,3,13-15H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine has a molecular weight of 374.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine is sourced from PubChem (CID 111062609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).