1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine

C14H12Cl2F2IN3O2S — CID 11214588

IUPAC1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine
SMILESO=S(=O)(NCCCl)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C14H12Cl2F2IN3O2S/c15-5-6-20-25(23,24)22-12-4-2-10(17)13(18)14(12)21-11-3-1-8(19)7-9(11)16/h1-4,7,20-22H,5-6H2
InChIKeyBZIKJMHXEARCFP-UHFFFAOYSA-N
MW522.14 g/mol
LogP4.45
Rot. Bonds7

About 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine

1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine (PubChem CID 11214588) has the molecular formula C14H12Cl2F2IN3O2S and a molecular weight of 522.14 g/mol. Its IUPAC name is 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine
PubChem CID11214588
Molecular FormulaC14H12Cl2F2IN3O2S
Molecular Weight522.14 g/mol
Exact Mass520.90
IUPAC Name1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine
SMILESO=S(=O)(NCCCl)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C14H12Cl2F2IN3O2S/c15-5-6-20-25(23,24)22-12-4-2-10(17)13(18)14(12)21-11-3-1-8(19)7-9(11)16/h1-4,7,20-22H,5-6H2
InChIKeyBZIKJMHXEARCFP-UHFFFAOYSA-N
XLogP4.45
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.14
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine (CID 11214588) is 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine is O=S(=O)(NCCCl)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine?
The InChIKey is BZIKJMHXEARCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F2IN3O2S/c15-5-6-20-25(23,24)22-12-4-2-10(17)13(18)14(12)21-11-3-1-8(19)7-9(11)16/h1-4,7,20-22H,5-6H2.
What are the key properties of 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine?
1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine has a molecular weight of 522.14 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloroethylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 11214588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).