2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide

C16H16Cl3NO2S — CID 22200948

IUPAC2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1C
InChIInChI=1S/C16H16Cl3NO2S/c1-9-4-5-12(6-10(9)2)11(3)20-23(21,22)16-8-14(18)13(17)7-15(16)19/h4-8,11,20H,1-3H3
InChIKeyCZLSMTBREFVHNU-UHFFFAOYSA-N
MW392.74 g/mol
LogP5.30
Rot. Bonds4

About 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide

2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide (PubChem CID 22200948) has the molecular formula C16H16Cl3NO2S and a molecular weight of 392.74 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
PubChem CID22200948
Molecular FormulaC16H16Cl3NO2S
Molecular Weight392.74 g/mol
Exact Mass391.00
IUPAC Name2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1C
InChIInChI=1S/C16H16Cl3NO2S/c1-9-4-5-12(6-10(9)2)11(3)20-23(21,22)16-8-14(18)13(17)7-15(16)19/h4-8,11,20H,1-3H3
InChIKeyCZLSMTBREFVHNU-UHFFFAOYSA-N
XLogP5.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.74
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 133162278
2,5-dichloro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22201161
4-bromo-2-chloro-N-[1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 60639502
N-[1-(3,4-dichlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 61249472
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 42913006
1,2-dichloro-4-[1-(sulfamoylamino)ethyl]benzene
CID 112684116
N-[1-(4-butan-2-ylphenyl)ethyl]-4-chloro-2,5-dimethylbenzenesulfonamide
CID 22204761
2,4-dichloro-5-(1-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 45412910
5-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylthiophene-2-sulfonamide
CID 79998802
5-amino-N-[1-(3-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 61106723
4-amino-N-[1-(4-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 61105766
N-[3-[1-[(5-chloro-2-methylphenyl)sulfonylamino]ethyl]phenyl]acetamide
CID 55627714

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide (CID 22200948) is 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide is Cc1ccc(C(C)NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1C.
What is the InChIKey of 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide?
The InChIKey is CZLSMTBREFVHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO2S/c1-9-4-5-12(6-10(9)2)11(3)20-23(21,22)16-8-14(18)13(17)7-15(16)19/h4-8,11,20H,1-3H3.
What are the key properties of 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide?
2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide has a molecular weight of 392.74 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[1-(3,4-dimethylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 22200948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).