2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid

C17H16FNO7S — CID 23647777

IUPAC2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C17H16FNO7S/c1-2-10-3-8-13(15(17(22)23)16(10)26-9-14(20)21)19-27(24,25)12-6-4-11(18)5-7-12/h3-8,19H,2,9H2,1H3,(H,20,21)(H,22,23)
InChIKeyWJXABXZRNKBCSN-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.35
Rot. Bonds8

About 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid

2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid (PubChem CID 23647777) has the molecular formula C17H16FNO7S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid
PubChem CID23647777
Molecular FormulaC17H16FNO7S
Molecular Weight397.38 g/mol
Exact Mass397.06
IUPAC Name2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C17H16FNO7S/c1-2-10-3-8-13(15(17(22)23)16(10)26-9-14(20)21)19-27(24,25)12-6-4-11(18)5-7-12/h3-8,19H,2,9H2,1H3,(H,20,21)(H,22,23)
InChIKeyWJXABXZRNKBCSN-UHFFFAOYSA-N
XLogP2.35
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-Disubstituted anthranilic acid sulfonamide, 9h
CID 23647768
5,6-Disubstituted anthranilic acid sulfonamide, 16a
CID 23647775
2-(2-Aminoethoxy)-3-Ethyl-6-{[(4-Fluorophenyl)sulfonyl]amino}benzoic Acid
CID 23647776
5,6-Disubstituted anthranilic acid sulfonamide, 19a
CID 23647778
5,6-Disubstituted anthranilic acid sulfonamide, 9i
CID 23647769
5,6-Disubstituted anthranilic acid sulfonamide, 19c
CID 23647780
5,6-Disubstituted anthranilic acid sulfonamide, 19g
CID 23647784
2-(2-Azaniumylethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoate
CID 44629443
2-Methoxy-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 122220864
2-Phenoxyethyl 4-{[(5'-fluoro-2'-hydroxybiphenyl-3-yl)sulfonyl]amino}-2-hydroxybenzoate
CID 89648058
2-Fluoro-6-[(4-heptoxyphenyl)sulfonylamino]benzoic acid
CID 169311824
2-Fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid
CID 169311826

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid (CID 23647777) is 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid is CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is WJXABXZRNKBCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO7S/c1-2-10-3-8-13(15(17(22)23)16(10)26-9-14(20)21)19-27(24,25)12-6-4-11(18)5-7-12/h3-8,19H,2,9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid?
2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 397.38 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 23647777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).