N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide

C16H16Cl3NO2S — CID 22773924

IUPACN-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl3NO2S/c1-2-3-4-11-5-7-12(8-6-11)20-23(21,22)16-10-14(18)13(17)9-15(16)19/h5-10,20H,2-4H2,1H3
InChIKeyZIOJQPSSNNDEDU-UHFFFAOYSA-N
MW392.74 g/mol
LogP5.79
Rot. Bonds6

About N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide

N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide (PubChem CID 22773924) has the molecular formula C16H16Cl3NO2S and a molecular weight of 392.74 g/mol. Its IUPAC name is N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide
PubChem CID22773924
Molecular FormulaC16H16Cl3NO2S
Molecular Weight392.74 g/mol
Exact Mass391.00
IUPAC NameN-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl3NO2S/c1-2-3-4-11-5-7-12(8-6-11)20-23(21,22)16-10-14(18)13(17)9-15(16)19/h5-10,20H,2-4H2,1H3
InChIKeyZIOJQPSSNNDEDU-UHFFFAOYSA-N
XLogP5.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.74
LogP ≤ 55.79
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

2,4,5-trichloro-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 22773572
5-[(4-butylphenyl)sulfamoyl]-2-chlorobenzamide
CID 78785926
2,4,5-trichloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 22774991
N-(4-butylphenyl)-4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]benzamide
CID 126416752
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
5-(6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carbonyl)-N-(4-butylphenyl)-2,4-dichlorobenzenesulfonamide
CID 166345163
2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202651
5-bromo-2-[(4-butylphenyl)sulfamoyl]benzoic acid
CID 75479260
2-methyl-N-(4-propylphenyl)benzenesulfonamide
CID 62999654
4-[(2,4,5-trichlorophenyl)sulfonylamino]benzoate
CID 7477012
2-amino-N-(4-butylphenyl)pyridine-4-sulfonamide
CID 62145322
4-butyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683735

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide?
The IUPAC name of N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide (CID 22773924) is N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide?
The canonical SMILES for N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide is CCCCc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide?
The InChIKey is ZIOJQPSSNNDEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO2S/c1-2-3-4-11-5-7-12(8-6-11)20-23(21,22)16-10-14(18)13(17)9-15(16)19/h5-10,20H,2-4H2,1H3.
What are the key properties of N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide?
N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide has a molecular weight of 392.74 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2,4,5-trichlorobenzenesulfonamide is sourced from PubChem (CID 22773924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).