6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid

C18H13BrFNO6S — CID 23647771

IUPAC6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid
SMILESCOc1c(-c2ccco2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O
InChIInChI=1S/C18H13BrFNO6S/c1-26-17-11(14-3-2-8-27-14)5-6-13(16(17)18(22)23)21-28(24,25)15-7-4-10(20)9-12(15)19/h2-9,21H,1H3,(H,22,23)
InChIKeyDMALPJCZFOKXGO-UHFFFAOYSA-N
MW470.27 g/mol
LogP4.36
Rot. Bonds6

About 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid

6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid (PubChem CID 23647771) has the molecular formula C18H13BrFNO6S and a molecular weight of 470.27 g/mol. Its IUPAC name is 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid
PubChem CID23647771
Molecular FormulaC18H13BrFNO6S
Molecular Weight470.27 g/mol
Exact Mass468.96
IUPAC Name6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid
SMILESCOc1c(-c2ccco2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O
InChIInChI=1S/C18H13BrFNO6S/c1-26-17-11(14-3-2-8-27-14)5-6-13(16(17)18(22)23)21-28(24,25)15-7-4-10(20)9-12(15)19/h2-9,21H,1H3,(H,22,23)
InChIKeyDMALPJCZFOKXGO-UHFFFAOYSA-N
XLogP4.36
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.27
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid?
The IUPAC name of 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid (CID 23647771) is 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid.
What is the SMILES notation for 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid?
The canonical SMILES for 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid is COc1c(-c2ccco2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O.
What is the InChIKey of 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid?
The InChIKey is DMALPJCZFOKXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO6S/c1-26-17-11(14-3-2-8-27-14)5-6-13(16(17)18(22)23)21-28(24,25)15-7-4-10(20)9-12(15)19/h2-9,21H,1H3,(H,22,23).
What are the key properties of 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid?
6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid has a molecular weight of 470.27 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-(furan-2-yl)-2-methoxybenzoic acid is sourced from PubChem (CID 23647771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).