1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine

C14H23ClN4O2S — CID 111780621

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C14H23ClN4O2S/c1-14(2,19-22(4,20)21)10-18-13(16-3)17-9-11-5-7-12(15)8-6-11/h5-8,19H,9-10H2,1-4H3,(H2,16,17,18)
InChIKeyGCURTXSITXFQBN-UHFFFAOYSA-N
MW346.88 g/mol
LogP1.33
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine

1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine (PubChem CID 111780621) has the molecular formula C14H23ClN4O2S and a molecular weight of 346.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
PubChem CID111780621
Molecular FormulaC14H23ClN4O2S
Molecular Weight346.88 g/mol
Exact Mass346.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C14H23ClN4O2S/c1-14(2,19-22(4,20)21)10-18-13(16-3)17-9-11-5-7-12(15)8-6-11/h5-8,19H,9-10H2,1-4H3,(H2,16,17,18)
InChIKeyGCURTXSITXFQBN-UHFFFAOYSA-N
XLogP1.33
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 51.33
H-Bond Donors ≤ 53
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-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783129
1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111782794
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111785921
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111634731
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111611926
1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111827508
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111779891
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109464894
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111780415

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine (CID 111780621) is 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine is C/N=C(/NCc1ccc(Cl)cc1)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The InChIKey is GCURTXSITXFQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O2S/c1-14(2,19-22(4,20)21)10-18-13(16-3)17-9-11-5-7-12(15)8-6-11/h5-8,19H,9-10H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine has a molecular weight of 346.88 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111780621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).