N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide

C22H22Cl3NO3S — CID 25043002

IUPACN-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide
SMILESCC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)cc3c2C1
InChIInChI=1S/C22H22Cl3NO3S/c1-22(2,3)12-4-6-19-14(8-12)15-9-13(5-7-20(15)29-19)26-30(27,28)21-11-17(24)16(23)10-18(21)25/h5,7,9-12,26H,4,6,8H2,1-3H3
InChIKeyAEESIDSZYPVMHY-UHFFFAOYSA-N
MW486.85 g/mol
LogP7.34
Rot. Bonds3

About N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide

N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide (PubChem CID 25043002) has the molecular formula C22H22Cl3NO3S and a molecular weight of 486.85 g/mol. Its IUPAC name is N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide
PubChem CID25043002
Molecular FormulaC22H22Cl3NO3S
Molecular Weight486.85 g/mol
Exact Mass485.04
IUPAC NameN-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide
SMILESCC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)cc3c2C1
InChIInChI=1S/C22H22Cl3NO3S/c1-22(2,3)12-4-6-19-14(8-12)15-9-13(5-7-20(15)29-19)26-30(27,28)21-11-17(24)16(23)10-18(21)25/h5,7,9-12,26H,4,6,8H2,1-3H3
InChIKeyAEESIDSZYPVMHY-UHFFFAOYSA-N
XLogP7.34
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.85
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide?
The IUPAC name of N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide (CID 25043002) is N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide.
What is the SMILES notation for N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide?
The canonical SMILES for N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide is CC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)cc3c2C1.
What is the InChIKey of N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide?
The InChIKey is AEESIDSZYPVMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3NO3S/c1-22(2,3)12-4-6-19-14(8-12)15-9-13(5-7-20(15)29-19)26-30(27,28)21-11-17(24)16(23)10-18(21)25/h5,7,9-12,26H,4,6,8H2,1-3H3.
What are the key properties of N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide?
N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide has a molecular weight of 486.85 g/mol, XLogP of 7.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide is sourced from PubChem (CID 25043002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).