3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine

C16H26N4O2S — CID 109496464

IUPAC3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H26N4O2S/c1-4-5-9-14-20(3)16(17-2)18-12-13-19-23(21,22)15-10-7-6-8-11-15/h4,6-8,10-11,19H,1,5,9,12-14H2,2-3H3,(H,17,18)
InChIKeyZQKMULAHVYCUIT-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.44
Rot. Bonds9

About 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109496464) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109496464
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H26N4O2S/c1-4-5-9-14-20(3)16(17-2)18-12-13-19-23(21,22)15-10-7-6-8-11-15/h4,6-8,10-11,19H,1,5,9,12-14H2,2-3H3,(H,17,18)
InChIKeyZQKMULAHVYCUIT-UHFFFAOYSA-N
XLogP1.44
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hept-6-enyl-1,2-dimethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109483822
1-butyl-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111158410
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287441
2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497231
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496093
3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
CID 111276247
3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496471
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496673
1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
CID 109497077
4-bromo-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497243
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109484274

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109496464) is 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is ZQKMULAHVYCUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-4-5-9-14-20(3)16(17-2)18-12-13-19-23(21,22)15-10-7-6-8-11-15/h4,6-8,10-11,19H,1,5,9,12-14H2,2-3H3,(H,17,18).
What are the key properties of 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 338.48 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109496464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).