1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine

C19H21BrClN7O3S — CID 87435218

IUPAC1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine
SMILESN#CN(/C(N)=N/c1ccc(Cl)c(S(=O)(=O)NN2CCCNCC2)c1O)c1ccccc1Br
InChIInChI=1S/C19H21BrClN7O3S/c20-13-4-1-2-5-16(13)28(12-22)19(23)25-15-7-6-14(21)18(17(15)29)32(30,31)26-27-10-3-8-24-9-11-27/h1-2,4-7,24,26,29H,3,8-11H2,(H2,23,25)
InChIKeyIQGVEBGKVYUQEQ-UHFFFAOYSA-N
MW542.85 g/mol
LogP2.23
Rot. Bonds5

About 1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine

1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine (PubChem CID 87435218) has the molecular formula C19H21BrClN7O3S and a molecular weight of 542.85 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine
PubChem CID87435218
Molecular FormulaC19H21BrClN7O3S
Molecular Weight542.85 g/mol
Exact Mass541.03
IUPAC Name1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine
SMILESN#CN(/C(N)=N/c1ccc(Cl)c(S(=O)(=O)NN2CCCNCC2)c1O)c1ccccc1Br
InChIInChI=1S/C19H21BrClN7O3S/c20-13-4-1-2-5-16(13)28(12-22)19(23)25-15-7-6-14(21)18(17(15)29)32(30,31)26-27-10-3-8-24-9-11-27/h1-2,4-7,24,26,29H,3,8-11H2,(H2,23,25)
InChIKeyIQGVEBGKVYUQEQ-UHFFFAOYSA-N
XLogP2.23
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.85
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine?
The IUPAC name of 1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine (CID 87435218) is 1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine.
What is the SMILES notation for 1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine?
The canonical SMILES for 1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine is N#CN(/C(N)=N/c1ccc(Cl)c(S(=O)(=O)NN2CCCNCC2)c1O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine?
The InChIKey is IQGVEBGKVYUQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN7O3S/c20-13-4-1-2-5-16(13)28(12-22)19(23)25-15-7-6-14(21)18(17(15)29)32(30,31)26-27-10-3-8-24-9-11-27/h1-2,4-7,24,26,29H,3,8-11H2,(H2,23,25).
What are the key properties of 1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine?
1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine has a molecular weight of 542.85 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine is sourced from PubChem (CID 87435218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).