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

C16H17ClF2IN3O2S — CID 11260850

IUPAC1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine
SMILESCCCCNS(=O)(=O)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C16H17ClF2IN3O2S/c1-2-3-8-21-26(24,25)23-14-7-5-12(18)15(19)16(14)22-13-6-4-10(20)9-11(13)17/h4-7,9,21-23H,2-3,8H2,1H3
InChIKeyBTKFQOIPJJXGKD-UHFFFAOYSA-N
MW515.75 g/mol
LogP5.01
Rot. Bonds8

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

1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine (PubChem CID 11260850) has the molecular formula C16H17ClF2IN3O2S and a molecular weight of 515.75 g/mol. Its IUPAC name is 1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine
PubChem CID11260850
Molecular FormulaC16H17ClF2IN3O2S
Molecular Weight515.75 g/mol
Exact Mass514.97
IUPAC Name1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine
SMILESCCCCNS(=O)(=O)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C16H17ClF2IN3O2S/c1-2-3-8-21-26(24,25)23-14-7-5-12(18)15(19)16(14)22-13-6-4-10(20)9-11(13)17/h4-7,9,21-23H,2-3,8H2,1H3
InChIKeyBTKFQOIPJJXGKD-UHFFFAOYSA-N
XLogP5.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine (CID 11260850) is 1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine is CCCCNS(=O)(=O)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine?
The InChIKey is BTKFQOIPJJXGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2IN3O2S/c1-2-3-8-21-26(24,25)23-14-7-5-12(18)15(19)16(14)22-13-6-4-10(20)9-11(13)17/h4-7,9,21-23H,2-3,8H2,1H3.
What are the key properties of 1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine?
1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine has a molecular weight of 515.75 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(butylsulfamoyl)-2-N-(2-chloro-4-iodophenyl)-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 11260850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).