3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C16H27IN4O2S — CID 109496471

IUPAC3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccccc1NS(C)(=O)=O.I
InChIInChI=1S/C16H26N4O2S.HI/c1-5-6-9-12-20(3)16(17-2)18-13-14-10-7-8-11-15(14)19-23(4,21)22;/h5,7-8,10-11,19H,1,6,9,12-13H2,2-4H3,(H,17,18);1H
InChIKeyPKHUESMMMFFQCM-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.65
Rot. Bonds8

About 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496471) has the molecular formula C16H27IN4O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496471
Molecular FormulaC16H27IN4O2S
Molecular Weight466.39 g/mol
Exact Mass466.09
IUPAC Name3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccccc1NS(C)(=O)=O.I
InChIInChI=1S/C16H26N4O2S.HI/c1-5-6-9-12-20(3)16(17-2)18-13-14-10-7-8-11-15(14)19-23(4,21)22;/h5,7-8,10-11,19H,1,6,9,12-13H2,2-4H3,(H,17,18);1H
InChIKeyPKHUESMMMFFQCM-UHFFFAOYSA-N
XLogP2.65
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.65
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496673
1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111292852
3-[[2-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271440
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464
1,2-dimethyl-3-[(2-morpholin-4-ylphenyl)methyl]-1-pent-4-enylguanidine
CID 109499360
3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496327
3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498230
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497231
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497024
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496093
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109496471) is 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1ccccc1NS(C)(=O)=O.I.
What is the InChIKey of 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is PKHUESMMMFFQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.HI/c1-5-6-9-12-20(3)16(17-2)18-13-14-10-7-8-11-15(14)19-23(4,21)22;/h5,7-8,10-11,19H,1,6,9,12-13H2,2-4H3,(H,17,18);1H.
What are the key properties of 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).