1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

C23H31IN4O2S — CID 111855201

IUPAC1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C23H30N4O2S.HI/c1-24-22(26-17-23(14-5-15-23)19-6-3-2-4-7-19)25-16-18-8-12-21(13-9-18)30(28,29)27-20-10-11-20;/h2-4,6-9,12-13,20,27H,5,10-11,14-17H2,1H3,(H2,24,25,26);1H
InChIKeyNUESRNWYNLOMNP-UHFFFAOYSA-N
MW554.50 g/mol
LogP3.53
Rot. Bonds8

About 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111855201) has the molecular formula C23H31IN4O2S and a molecular weight of 554.50 g/mol. Its IUPAC name is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111855201
Molecular FormulaC23H31IN4O2S
Molecular Weight554.50 g/mol
Exact Mass554.12
IUPAC Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C23H30N4O2S.HI/c1-24-22(26-17-23(14-5-15-23)19-6-3-2-4-7-19)25-16-18-8-12-21(13-9-18)30(28,29)27-20-10-11-20;/h2-4,6-9,12-13,20,27H,5,10-11,14-17H2,1H3,(H2,24,25,26);1H
InChIKeyNUESRNWYNLOMNP-UHFFFAOYSA-N
XLogP3.53
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111856721
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855343
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266714
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856757
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111857024
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852839
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
N-methyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111852715
2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111855179
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940134

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111855201) is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)NCC1(c2ccccc2)CCC1.I.
What is the InChIKey of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is NUESRNWYNLOMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S.HI/c1-24-22(26-17-23(14-5-15-23)19-6-3-2-4-7-19)25-16-18-8-12-21(13-9-18)30(28,29)27-20-10-11-20;/h2-4,6-9,12-13,20,27H,5,10-11,14-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 554.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111855201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).