2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide

C18H12Cl4N2O4S2 — CID 22202651

IUPAC2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C18H12Cl4N2O4S2/c19-11-1-3-12(4-2-11)23-29(25,26)14-7-5-13(6-8-14)24-30(27,28)18-10-16(21)15(20)9-17(18)22/h1-10,23-24H
InChIKeyHBVHJXCMWVQSOP-UHFFFAOYSA-N
MW526.25 g/mol
LogP5.90
Rot. Bonds6

About 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide

2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 22202651) has the molecular formula C18H12Cl4N2O4S2 and a molecular weight of 526.25 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide
PubChem CID22202651
Molecular FormulaC18H12Cl4N2O4S2
Molecular Weight526.25 g/mol
Exact Mass523.90
IUPAC Name2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C18H12Cl4N2O4S2/c19-11-1-3-12(4-2-11)23-29(25,26)14-7-5-13(6-8-14)24-30(27,28)18-10-16(21)15(20)9-17(18)22/h1-10,23-24H
InChIKeyHBVHJXCMWVQSOP-UHFFFAOYSA-N
XLogP5.90
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.25
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trichloro-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 22773572
2,4,5-trichloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3577500
4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate
CID 7477012
4-chloro-N-[4-(propan-2-ylamino)phenyl]benzenesulfonamide
CID 112979886
2,4,5-trichloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 22774991
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22202628
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042
2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 19684524
4-chloro-N-[4-(4-chlorophenoxy)phenyl]benzenesulfonamide
CID 5010043
4-chloro-N-(3,4-difluorophenyl)benzenesulfonamide
CID 5241140
2,5-dichloro-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 989106

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide (CID 22202651) is 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is HBVHJXCMWVQSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N2O4S2/c19-11-1-3-12(4-2-11)23-29(25,26)14-7-5-13(6-8-14)24-30(27,28)18-10-16(21)15(20)9-17(18)22/h1-10,23-24H.
What are the key properties of 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide?
2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 526.25 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22202651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).