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

C18H19ClF2IN3O2S — CID 11203540

IUPAC2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)NC1CCCCC1
InChIInChI=1S/C18H19ClF2IN3O2S/c19-13-10-11(22)6-8-15(13)23-18-16(9-7-14(20)17(18)21)25-28(26,27)24-12-4-2-1-3-5-12/h6-10,12,23-25H,1-5H2
InChIKeySCULDGCHPWLFSO-UHFFFAOYSA-N
MW541.79 g/mol
LogP5.55
Rot. Bonds6

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

2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine (PubChem CID 11203540) has the molecular formula C18H19ClF2IN3O2S and a molecular weight of 541.79 g/mol. Its IUPAC name is 2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine
PubChem CID11203540
Molecular FormulaC18H19ClF2IN3O2S
Molecular Weight541.79 g/mol
Exact Mass540.99
IUPAC Name2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)NC1CCCCC1
InChIInChI=1S/C18H19ClF2IN3O2S/c19-13-10-11(22)6-8-15(13)23-18-16(9-7-14(20)17(18)21)25-28(26,27)24-12-4-2-1-3-5-12/h6-10,12,23-25H,1-5H2
InChIKeySCULDGCHPWLFSO-UHFFFAOYSA-N
XLogP5.55
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.79
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine (CID 11203540) is 2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine is O=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)NC1CCCCC1.
What is the InChIKey of 2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine?
The InChIKey is SCULDGCHPWLFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2IN3O2S/c19-13-10-11(22)6-8-15(13)23-18-16(9-7-14(20)17(18)21)25-28(26,27)24-12-4-2-1-3-5-12/h6-10,12,23-25H,1-5H2.
What are the key properties of 2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine?
2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine has a molecular weight of 541.79 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloro-4-iodophenyl)-1-N-(cyclohexylsulfamoyl)-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 11203540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).