1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C23H33N5O2S — CID 111326688

IUPAC1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H33N5O2S/c1-3-24-23(25-17-20-13-7-8-14-21(20)27-31(2,29)30)26-18-22(28-15-9-10-16-28)19-11-5-4-6-12-19/h4-8,11-14,22,27H,3,9-10,15-18H2,1-2H3,(H2,24,25,26)
InChIKeyAOEUVOKLUSROLG-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.95
Rot. Bonds9

About 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111326688) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111326688
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H33N5O2S/c1-3-24-23(25-17-20-13-7-8-14-21(20)27-31(2,29)30)26-18-22(28-15-9-10-16-28)19-11-5-4-6-12-19/h4-8,11-14,22,27H,3,9-10,15-18H2,1-2H3,(H2,24,25,26)
InChIKeyAOEUVOKLUSROLG-UHFFFAOYSA-N
XLogP2.95
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.95
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'}

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Related Compounds

1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326789
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111010781
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111325891
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111248521
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199894
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111964887
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326719
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326028
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111694293

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111326688) is 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is AOEUVOKLUSROLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-3-24-23(25-17-20-13-7-8-14-21(20)27-31(2,29)30)26-18-22(28-15-9-10-16-28)19-11-5-4-6-12-19/h4-8,11-14,22,27H,3,9-10,15-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 443.62 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111326688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).