N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide

C17H12Cl3NO4S — CID 1304958

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide
SMILESCC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc12
InChIInChI=1S/C17H12Cl3NO4S/c1-8(22)17-9(2)25-15-4-3-10(5-11(15)17)21-26(23,24)16-7-13(19)12(18)6-14(16)20/h3-7,21H,1-2H3
InChIKeyZFEKXZNBOIPVSY-UHFFFAOYSA-N
MW432.71 g/mol
LogP5.70
Rot. Bonds4

About N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide (PubChem CID 1304958) has the molecular formula C17H12Cl3NO4S and a molecular weight of 432.71 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide
PubChem CID1304958
Molecular FormulaC17H12Cl3NO4S
Molecular Weight432.71 g/mol
Exact Mass430.96
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide
SMILESCC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc12
InChIInChI=1S/C17H12Cl3NO4S/c1-8(22)17-9(2)25-15-4-3-10(5-11(15)17)21-26(23,24)16-7-13(19)12(18)6-14(16)20/h3-7,21H,1-2H3
InChIKeyZFEKXZNBOIPVSY-UHFFFAOYSA-N
XLogP5.70
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,5-dimethylbenzenesulfonamide
CID 1110209
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)benzenesulfonamide;ethane
CID 159173553
2-methoxyethyl 5-[(2,5-dichlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2887999
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1098492
methyl 2-methyl-5-[(2,4,5-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 1304159
2-methyl-5-[(2-methylphenyl)sulfonylamino]-N-phenyl-1-benzofuran-3-carboxamide
CID 25037862
methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484
2,4,5-trichloro-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 22773572
N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide
CID 25043002
(2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide
CID 126590672
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2867458
methyl 2-methyl-5-(quinolin-8-ylsulfonylamino)-1-benzofuran-3-carboxylate
CID 7339253

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide (CID 1304958) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide is CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc12.
What is the InChIKey of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide?
The InChIKey is ZFEKXZNBOIPVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO4S/c1-8(22)17-9(2)25-15-4-3-10(5-11(15)17)21-26(23,24)16-7-13(19)12(18)6-14(16)20/h3-7,21H,1-2H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide has a molecular weight of 432.71 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide is sourced from PubChem (CID 1304958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).