1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C23H33IN4O3S — CID 111072754

IUPAC1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-3-17(2)19-8-10-20(11-9-19)27-23(24)25-15-18-6-12-22(13-7-18)31(28,29)26-16-21-5-4-14-30-21;/h6-13,17,21,26H,3-5,14-16H2,1-2H3,(H3,24,25,27);1H
InChIKeySIDKSADOQLQZIF-UHFFFAOYSA-N
MW572.51 g/mol
LogP4.20
Rot. Bonds9

About 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111072754) has the molecular formula C23H33IN4O3S and a molecular weight of 572.51 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111072754
Molecular FormulaC23H33IN4O3S
Molecular Weight572.51 g/mol
Exact Mass572.13
IUPAC Name1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-3-17(2)19-8-10-20(11-9-19)27-23(24)25-15-18-6-12-22(13-7-18)31(28,29)26-16-21-5-4-14-30-21;/h6-13,17,21,26H,3-5,14-16H2,1-2H3,(H3,24,25,27);1H
InChIKeySIDKSADOQLQZIF-UHFFFAOYSA-N
XLogP4.20
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 54.20
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'}

Analyze 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide 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

1-butan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110920675
1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072757
1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072778
1-(cyclobutylmethyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072803
1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111180713
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111194919
2-(4-methylphenyl)-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 1025737
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063065
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111849151
(2S,5S)-5-[[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]methyl]oxolane-2-carboxamide
CID 124777718
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136046

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111072754) is 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SIDKSADOQLQZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S.HI/c1-3-17(2)19-8-10-20(11-9-19)27-23(24)25-15-18-6-12-22(13-7-18)31(28,29)26-16-21-5-4-14-30-21;/h6-13,17,21,26H,3-5,14-16H2,1-2H3,(H3,24,25,27);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 572.51 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111072754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).