2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C19H20F4N2O6S — CID 146055361

IUPAC2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19FN2O4S.C2HF3O2/c1-3-20(4-2)16-9-8-13(11-15(16)17(21)22)19-25(23,24)14-7-5-6-12(18)10-14;3-2(4,5)1(6)7/h5-11,19H,3-4H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyHWCRHRYEZRXWCM-UHFFFAOYSA-N
MW480.44 g/mol
LogP3.80
Rot. Bonds7

About 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055361) has the molecular formula C19H20F4N2O6S and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146055361
Molecular FormulaC19H20F4N2O6S
Molecular Weight480.44 g/mol
Exact Mass480.10
IUPAC Name2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19FN2O4S.C2HF3O2/c1-3-20(4-2)16-9-8-13(11-15(16)17(21)22)19-25(23,24)14-7-5-6-12(18)10-14;3-2(4,5)1(6)7/h5-11,19H,3-4H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyHWCRHRYEZRXWCM-UHFFFAOYSA-N
XLogP3.80
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055120
2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055369
2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055375
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 50766693
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054998
2-chloro-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 51118457
5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055131
2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
CID 50766424
2-[benzyl(butyl)amino]-5-[(3-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054681
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055361) is 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCN(CC)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HWCRHRYEZRXWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4S.C2HF3O2/c1-3-20(4-2)16-9-8-13(11-15(16)17(21)22)19-25(23,24)14-7-5-6-12(18)10-14;3-2(4,5)1(6)7/h5-11,19H,3-4H2,1-2H3,(H,21,22);(H,6,7).
What are the key properties of 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 480.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).