1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine

C18H22BrClN4O3S — CID 67528685

IUPAC1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine
SMILESCCC/N=C(\N)N(c1ccccc1Br)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIInChI=1S/C18H22BrClN4O3S/c1-4-11-22-18(21)24(14-8-6-5-7-12(14)19)15-10-9-13(20)17(16(15)25)28(26,27)23(2)3/h5-10,25H,4,11H2,1-3H3,(H2,21,22)
InChIKeyMNAAPZKJMMPNJB-UHFFFAOYSA-N
MW489.82 g/mol
LogP3.92
Rot. Bonds6

About 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine

1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine (PubChem CID 67528685) has the molecular formula C18H22BrClN4O3S and a molecular weight of 489.82 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine
PubChem CID67528685
Molecular FormulaC18H22BrClN4O3S
Molecular Weight489.82 g/mol
Exact Mass488.03
IUPAC Name1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine
SMILESCCC/N=C(\N)N(c1ccccc1Br)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIInChI=1S/C18H22BrClN4O3S/c1-4-11-22-18(21)24(14-8-6-5-7-12(14)19)15-10-9-13(20)17(16(15)25)28(26,27)23(2)3/h5-10,25H,4,11H2,1-3H3,(H2,21,22)
InChIKeyMNAAPZKJMMPNJB-UHFFFAOYSA-N
XLogP3.92
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.82
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine?
The IUPAC name of 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine (CID 67528685) is 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine.
What is the SMILES notation for 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine?
The canonical SMILES for 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine is CCC/N=C(\N)N(c1ccccc1Br)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1O.
What is the InChIKey of 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine?
The InChIKey is MNAAPZKJMMPNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClN4O3S/c1-4-11-22-18(21)24(14-8-6-5-7-12(14)19)15-10-9-13(20)17(16(15)25)28(26,27)23(2)3/h5-10,25H,4,11H2,1-3H3,(H2,21,22).
What are the key properties of 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine?
1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine has a molecular weight of 489.82 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-2-propylguanidine is sourced from PubChem (CID 67528685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).