1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C22H39N5O2S — CID 111324778

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C22H39N5O2S/c1-19(2)26-30(28,29)18-21-12-7-6-11-20(21)17-25-22(23-3)24-13-10-16-27-14-8-4-5-9-15-27/h6-7,11-12,19,26H,4-5,8-10,13-18H2,1-3H3,(H2,23,24,25)
InChIKeyXNRVBXBQUMRYDU-UHFFFAOYSA-N
MW437.65 g/mol
LogP2.45
Rot. Bonds10

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111324778) has the molecular formula C22H39N5O2S and a molecular weight of 437.65 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111324778
Molecular FormulaC22H39N5O2S
Molecular Weight437.65 g/mol
Exact Mass437.28
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C22H39N5O2S/c1-19(2)26-30(28,29)18-21-12-7-6-11-20(21)17-25-22(23-3)24-13-10-16-27-14-8-4-5-9-15-27/h6-7,11-12,19,26H,4-5,8-10,13-18H2,1-3H3,(H2,23,24,25)
InChIKeyXNRVBXBQUMRYDU-UHFFFAOYSA-N
XLogP2.45
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(2-piperidin-1-ylethyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111415851
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905737
1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111324506
1-(2-methoxyethyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110940082
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111405168
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017642
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110934317
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934316
1-[3-(azepan-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111325194
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111361890

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111324778) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(/NCCCN1CCCCCC1)NCc1ccccc1CS(=O)(=O)NC(C)C.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is XNRVBXBQUMRYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2S/c1-19(2)26-30(28,29)18-21-12-7-6-11-20(21)17-25-22(23-3)24-13-10-16-27-14-8-4-5-9-15-27/h6-7,11-12,19,26H,4-5,8-10,13-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 437.65 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111324778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).