2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C23H34IN5O2S — CID 111325939

IUPAC2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-24-23(26-16-19-10-12-20(13-11-19)18-31(29,30)25-2)27-17-22(28-14-6-7-15-28)21-8-4-3-5-9-21;/h3-5,8-13,22,25H,6-7,14-18H2,1-2H3,(H2,24,26,27);1H
InChIKeyIBZZFERNNKSHHQ-UHFFFAOYSA-N
MW571.53 g/mol
LogP2.86
Rot. Bonds9

About 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111325939) has the molecular formula C23H34IN5O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111325939
Molecular FormulaC23H34IN5O2S
Molecular Weight571.53 g/mol
Exact Mass571.15
IUPAC Name2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-24-23(26-16-19-10-12-20(13-11-19)18-31(29,30)25-2)27-17-22(28-14-6-7-15-28)21-8-4-3-5-9-21;/h3-5,8-13,22,25H,6-7,14-18H2,1-2H3,(H2,24,26,27);1H
InChIKeyIBZZFERNNKSHHQ-UHFFFAOYSA-N
XLogP2.86
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 52.86
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111325934
N,N-dimethyl-4-[[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111326359
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326718
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326851
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326224
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325972
2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111178432
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110949090
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012424
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326259
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111325939) is 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is IBZZFERNNKSHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.HI/c1-24-23(26-16-19-10-12-20(13-11-19)18-31(29,30)25-2)27-17-22(28-14-6-7-15-28)21-8-4-3-5-9-21;/h3-5,8-13,22,25H,6-7,14-18H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111325939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).