2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine

C15H22N4O2S — CID 111848923

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC
InChIInChI=1S/C15H22N4O2S/c1-5-11-17-15(16-6-2)18-12-13-7-9-14(10-8-13)22(20,21)19(3)4/h1,7-10H,6,11-12H2,2-4H3,(H2,16,17,18)
InChIKeyAFUATGRUSNODLP-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.63
Rot. Bonds6

About 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 111848923) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID111848923
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC
InChIInChI=1S/C15H22N4O2S/c1-5-11-17-15(16-6-2)18-12-13-7-9-14(10-8-13)22(20,21)19(3)4/h1,7-10H,6,11-12H2,2-4H3,(H2,16,17,18)
InChIKeyAFUATGRUSNODLP-UHFFFAOYSA-N
XLogP0.63
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.63
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850396
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973627
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850138
1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 111882757
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848883
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203740
1-cyclopentyl-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110990034
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672042
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362145
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine
CID 111216587

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine (CID 111848923) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1ccc(S(=O)(=O)N(C)C)cc1)NCC.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is AFUATGRUSNODLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-5-11-17-15(16-6-2)18-12-13-7-9-14(10-8-13)22(20,21)19(3)4/h1,7-10H,6,11-12H2,2-4H3,(H2,16,17,18).
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 322.43 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111848923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).