2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C20H27IN4O3S — CID 111072240

IUPAC2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)NC3CC3)cc2)cc1.I
InChIInChI=1S/C20H26N4O3S.HI/c1-14(2)27-18-9-7-16(8-10-18)23-20(21)22-13-15-3-11-19(12-4-15)28(25,26)24-17-5-6-17;/h3-4,7-12,14,17,24H,5-6,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyHXYFMQWUBBFNEU-UHFFFAOYSA-N
MW530.43 g/mol
LogP3.46
Rot. Bonds8

About 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111072240) has the molecular formula C20H27IN4O3S and a molecular weight of 530.43 g/mol. Its IUPAC name is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111072240
Molecular FormulaC20H27IN4O3S
Molecular Weight530.43 g/mol
Exact Mass530.08
IUPAC Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)NC3CC3)cc2)cc1.I
InChIInChI=1S/C20H26N4O3S.HI/c1-14(2)27-18-9-7-16(8-10-18)23-20(21)22-13-15-3-11-19(12-4-15)28(25,26)24-17-5-6-17;/h3-4,7-12,14,17,24H,5-6,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyHXYFMQWUBBFNEU-UHFFFAOYSA-N
XLogP3.46
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 53.46
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

1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111815160
1-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072198
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111072244
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111089855
2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111053425
1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079836
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
N-[4-(cyclopropylsulfamoyl)phenyl]-2-[4-(difluoromethoxy)phenyl]acetamide
CID 34431227
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111072240) is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)NC3CC3)cc2)cc1.I.
What is the InChIKey of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is HXYFMQWUBBFNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S.HI/c1-14(2)27-18-9-7-16(8-10-18)23-20(21)22-13-15-3-11-19(12-4-15)28(25,26)24-17-5-6-17;/h3-4,7-12,14,17,24H,5-6,13H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 530.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111072240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).