4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid

C15H13F2NO4S — CID 139010819

IUPAC4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid
SMILESCCc1cccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)c(F)c2)c1
InChIInChI=1S/C15H13F2NO4S/c1-2-9-4-3-5-11(6-9)23(21,22)18-10-7-12(16)14(15(19)20)13(17)8-10/h3-8,18H,2H2,1H3,(H,19,20)
InChIKeyQQCGKJKSUBMJDH-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.03
Rot. Bonds5

About 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid

4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid (PubChem CID 139010819) has the molecular formula C15H13F2NO4S and a molecular weight of 341.34 g/mol. Its IUPAC name is 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid
PubChem CID139010819
Molecular FormulaC15H13F2NO4S
Molecular Weight341.34 g/mol
Exact Mass341.05
IUPAC Name4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid
SMILESCCc1cccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)c(F)c2)c1
InChIInChI=1S/C15H13F2NO4S/c1-2-9-4-3-5-11(6-9)23(21,22)18-10-7-12(16)14(15(19)20)13(17)8-10/h3-8,18H,2H2,1H3,(H,19,20)
InChIKeyQQCGKJKSUBMJDH-UHFFFAOYSA-N
XLogP3.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 171621009
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2-[(3-ethylphenyl)sulfamoyl]acetic acid
CID 28773818
3-ethyl-N-[3-(1-hydroxy-2-methoxyethyl)phenyl]benzenesulfonamide
CID 126815984
N-(4-fluorophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106061658
2-[(3-chlorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 11724797
N-(4-ethylphenyl)-3-(4-fluorophenyl)benzenesulfonamide
CID 71211560
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-N-(4-ethylphenyl)benzene-1,3-disulfonamide
CID 31065784
methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate
CID 171621059
N-(3-ethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 118346578

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid (CID 139010819) is 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid is CCc1cccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)c(F)c2)c1.
What is the InChIKey of 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid?
The InChIKey is QQCGKJKSUBMJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S/c1-2-9-4-3-5-11(6-9)23(21,22)18-10-7-12(16)14(15(19)20)13(17)8-10/h3-8,18H,2H2,1H3,(H,19,20).
What are the key properties of 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid?
4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid has a molecular weight of 341.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid is sourced from PubChem (CID 139010819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).