2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C19H19F5N2O6S — CID 146055375

IUPAC2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F2N2O4S.C2HF3O2/c1-3-21(4-2)16-8-5-11(9-13(16)17(22)23)20-26(24,25)12-6-7-14(18)15(19)10-12;3-2(4,5)1(6)7/h5-10,20H,3-4H2,1-2H3,(H,22,23);(H,6,7)
InChIKeyZLOYNAVQASAKFF-UHFFFAOYSA-N
MW498.43 g/mol
LogP3.94
Rot. Bonds7

About 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055375) has the molecular formula C19H19F5N2O6S and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146055375
Molecular FormulaC19H19F5N2O6S
Molecular Weight498.43 g/mol
Exact Mass498.09
IUPAC Name2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F2N2O4S.C2HF3O2/c1-3-21(4-2)16-8-5-11(9-13(16)17(22)23)20-26(24,25)12-6-7-14(18)15(19)10-12;3-2(4,5)1(6)7/h5-10,20H,3-4H2,1-2H3,(H,22,23);(H,6,7)
InChIKeyZLOYNAVQASAKFF-UHFFFAOYSA-N
XLogP3.94
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 53.94
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-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055361
2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
CID 50766424
2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055369
2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 50766693
2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055120
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055131
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060792
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
5-[(3,4-difluorophenyl)sulfonylamino]-2-[2-(dimethylamino)ethyl-ethylamino]pyridine-3-carboxylic acid
CID 53056671
2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055104

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055375) is 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCN(CC)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZLOYNAVQASAKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4S.C2HF3O2/c1-3-21(4-2)16-8-5-11(9-13(16)17(22)23)20-26(24,25)12-6-7-14(18)15(19)10-12;3-2(4,5)1(6)7/h5-10,20H,3-4H2,1-2H3,(H,22,23);(H,6,7).
What are the key properties of 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 498.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).