1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C21H28N4O3S — CID 111555665

IUPAC1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C21H28N4O3S/c1-4-14-28-20-13-9-7-11-18(20)16-24-21(22-5-2)23-15-17-10-6-8-12-19(17)25-29(3,26)27/h4,6-13,25H,1,5,14-16H2,2-3H3,(H2,22,23,24)
InChIKeyCDPOFRGXPHOHQS-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.88
Rot. Bonds10

About 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111555665) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111555665
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C21H28N4O3S/c1-4-14-28-20-13-9-7-11-18(20)16-24-21(22-5-2)23-15-17-10-6-8-12-19(17)25-29(3,26)27/h4,6-13,25H,1,5,14-16H2,2-3H3,(H2,22,23,24)
InChIKeyCDPOFRGXPHOHQS-UHFFFAOYSA-N
XLogP2.88
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983178
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982585
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555593
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339502
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982711
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111555665) is 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\NCC)NCc1ccccc1NS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is CDPOFRGXPHOHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-4-14-28-20-13-9-7-11-18(20)16-24-21(22-5-2)23-15-17-10-6-8-12-19(17)25-29(3,26)27/h4,6-13,25H,1,5,14-16H2,2-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 416.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111555665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).