3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide

C21H14ClFN2O4S — CID 59691957

IUPAC3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide
SMILESNc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc(S(N)(=O)=O)c3)ccc12
InChIInChI=1S/C21H14ClFN2O4S/c22-17-10-13(23)5-7-15(17)20(26)21-19(24)16-6-4-12(9-18(16)29-21)11-2-1-3-14(8-11)30(25,27)28/h1-10H,24H2,(H2,25,27,28)
InChIKeyJHNOAFXFQQLQEI-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.35
Rot. Bonds4

About 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide

3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide (PubChem CID 59691957) has the molecular formula C21H14ClFN2O4S and a molecular weight of 444.87 g/mol. Its IUPAC name is 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide
PubChem CID59691957
Molecular FormulaC21H14ClFN2O4S
Molecular Weight444.87 g/mol
Exact Mass444.03
IUPAC Name3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide
SMILESNc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc(S(N)(=O)=O)c3)ccc12
InChIInChI=1S/C21H14ClFN2O4S/c22-17-10-13(23)5-7-15(17)20(26)21-19(24)16-6-4-12(9-18(16)29-21)11-2-1-3-14(8-11)30(25,27)28/h1-10H,24H2,(H2,25,27,28)
InChIKeyJHNOAFXFQQLQEI-UHFFFAOYSA-N
XLogP4.35
TPSA116.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide?
The IUPAC name of 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide (CID 59691957) is 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide is Nc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc(S(N)(=O)=O)c3)ccc12.
What is the InChIKey of 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide?
The InChIKey is JHNOAFXFQQLQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O4S/c22-17-10-13(23)5-7-15(17)20(26)21-19(24)16-6-4-12(9-18(16)29-21)11-2-1-3-14(8-11)30(25,27)28/h1-10H,24H2,(H2,25,27,28).
What are the key properties of 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide?
3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide has a molecular weight of 444.87 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide is sourced from PubChem (CID 59691957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).