1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine

C21H30N4O2S — CID 110950418

IUPAC1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C21H30N4O2S/c1-17(2)25(5)28(26,27)20-13-11-18(12-14-20)15-23-21(22-3)24(4)16-19-9-7-6-8-10-19/h6-14,17H,15-16H2,1-5H3,(H,22,23)
InChIKeyTWWYXUIURGKCHQ-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.92
Rot. Bonds7

About 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine

1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine (PubChem CID 110950418) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
PubChem CID110950418
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C21H30N4O2S/c1-17(2)25(5)28(26,27)20-13-11-18(12-14-20)15-23-21(22-3)24(4)16-19-9-7-6-8-10-19/h6-14,17H,15-16H2,1-5H3,(H,22,23)
InChIKeyTWWYXUIURGKCHQ-UHFFFAOYSA-N
XLogP2.92
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.92
H-Bond Donors ≤ 51
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-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
CID 110951840
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111289121
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676977
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856757
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149005
1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111217668

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine (CID 110950418) is 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The InChIKey is TWWYXUIURGKCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-17(2)25(5)28(26,27)20-13-11-18(12-14-20)15-23-21(22-3)24(4)16-19-9-7-6-8-10-19/h6-14,17H,15-16H2,1-5H3,(H,22,23).
What are the key properties of 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine has a molecular weight of 402.56 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine is sourced from PubChem (CID 110950418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).