2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid

C16H16FNO6S — CID 56809056

IUPAC2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc(F)c2C(=O)O)cc1OC
InChIInChI=1S/C16H16FNO6S/c1-9-7-12(23-2)13(24-3)8-14(9)25(21,22)18-11-6-4-5-10(17)15(11)16(19)20/h4-8,18H,1-3H3,(H,19,20)
InChIKeyILFKSJHOFWXVPY-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.65
Rot. Bonds6

About 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid

2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid (PubChem CID 56809056) has the molecular formula C16H16FNO6S and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid
PubChem CID56809056
Molecular FormulaC16H16FNO6S
Molecular Weight369.37 g/mol
Exact Mass369.07
IUPAC Name2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc(F)c2C(=O)O)cc1OC
InChIInChI=1S/C16H16FNO6S/c1-9-7-12(23-2)13(24-3)8-14(9)25(21,22)18-11-6-4-5-10(17)15(11)16(19)20/h4-8,18H,1-3H3,(H,19,20)
InChIKeyILFKSJHOFWXVPY-UHFFFAOYSA-N
XLogP2.65
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid (CID 56809056) is 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid is COc1cc(C)c(S(=O)(=O)Nc2cccc(F)c2C(=O)O)cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid?
The InChIKey is ILFKSJHOFWXVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO6S/c1-9-7-12(23-2)13(24-3)8-14(9)25(21,22)18-11-6-4-5-10(17)15(11)16(19)20/h4-8,18H,1-3H3,(H,19,20).
What are the key properties of 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid?
2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid has a molecular weight of 369.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 56809056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).