1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

C21H30N4O2S — CID 111171683

IUPAC1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NC(C)CCc1ccccc1
InChIInChI=1S/C21H30N4O2S/c1-17(10-11-18-8-6-5-7-9-18)24-21(22-2)23-16-19-12-14-20(15-13-19)28(26,27)25(3)4/h5-9,12-15,17H,10-11,16H2,1-4H3,(H2,22,23,24)
InChIKeyQSKGPDRXPJMVTR-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.62
Rot. Bonds8

About 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111171683) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111171683
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NC(C)CCc1ccccc1
InChIInChI=1S/C21H30N4O2S/c1-17(10-11-18-8-6-5-7-9-18)24-21(22-2)23-16-19-12-14-20(15-13-19)28(26,27)25(3)4/h5-9,12-15,17H,10-11,16H2,1-4H3,(H2,22,23,24)
InChIKeyQSKGPDRXPJMVTR-UHFFFAOYSA-N
XLogP2.62
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134253
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948075
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111204281
N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172144
N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
CID 111172665
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172500
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172132
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
N,N-dimethyl-4-[1-(4-phenylbutan-2-ylamino)ethyl]benzenesulfonamide
CID 119129540
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173669

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (CID 111171683) is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NC(C)CCc1ccccc1.
What is the InChIKey of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is QSKGPDRXPJMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-17(10-11-18-8-6-5-7-9-18)24-21(22-2)23-16-19-12-14-20(15-13-19)28(26,27)25(3)4/h5-9,12-15,17H,10-11,16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 402.56 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111171683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).