5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid

C14H10BrF2NO5S — CID 51118449

IUPAC5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(F)cc2F)cc1Br
InChIInChI=1S/C14H10BrF2NO5S/c1-23-13-3-2-7(4-9(13)15)24(21,22)18-12-5-8(14(19)20)10(16)6-11(12)17/h2-6,18H,1H3,(H,19,20)
InChIKeyHHHUSBWBQQURAK-UHFFFAOYSA-N
MW422.20 g/mol
LogP3.23
Rot. Bonds5

About 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid

5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid (PubChem CID 51118449) has the molecular formula C14H10BrF2NO5S and a molecular weight of 422.20 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid
PubChem CID51118449
Molecular FormulaC14H10BrF2NO5S
Molecular Weight422.20 g/mol
Exact Mass420.94
IUPAC Name5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(F)cc2F)cc1Br
InChIInChI=1S/C14H10BrF2NO5S/c1-23-13-3-2-7(4-9(13)15)24(21,22)18-12-5-8(14(19)20)10(16)6-11(12)17/h2-6,18H,1H3,(H,19,20)
InChIKeyHHHUSBWBQQURAK-UHFFFAOYSA-N
XLogP3.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid (CID 51118449) is 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid is COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(F)cc2F)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid?
The InChIKey is HHHUSBWBQQURAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO5S/c1-23-13-3-2-7(4-9(13)15)24(21,22)18-12-5-8(14(19)20)10(16)6-11(12)17/h2-6,18H,1H3,(H,19,20).
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid?
5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid has a molecular weight of 422.20 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 51118449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).