2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

C13H17F3N2O6S — CID 146055409

IUPAC2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)Nc1ccc(N(C)C)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O4S.C2HF3O2/c1-4-18(16,17)12-8-5-6-10(13(2)3)9(7-8)11(14)15;3-2(4,5)1(6)7/h5-7,12H,4H2,1-3H3,(H,14,15);(H,6,7)
InChIKeyFJHLCRQZOVANAI-UHFFFAOYSA-N
MW386.35 g/mol
LogP1.85
Rot. Bonds5

About 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055409) has the molecular formula C13H17F3N2O6S and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146055409
Molecular FormulaC13H17F3N2O6S
Molecular Weight386.35 g/mol
Exact Mass386.08
IUPAC Name2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)Nc1ccc(N(C)C)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O4S.C2HF3O2/c1-4-18(16,17)12-8-5-6-10(13(2)3)9(7-8)11(14)15;3-2(4,5)1(6)7/h5-7,12H,4H2,1-3H3,(H,14,15);(H,6,7)
InChIKeyFJHLCRQZOVANAI-UHFFFAOYSA-N
XLogP1.85
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 51.85
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-[butyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054964
2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055375
2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054997
2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055369
2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055361
2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055104
5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055131
2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054998
2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054965
2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055120
2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146071246
2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055092

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146055409) is 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCS(=O)(=O)Nc1ccc(N(C)C)c(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FJHLCRQZOVANAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S.C2HF3O2/c1-4-18(16,17)12-8-5-6-10(13(2)3)9(7-8)11(14)15;3-2(4,5)1(6)7/h5-7,12H,4H2,1-3H3,(H,14,15);(H,6,7).
What are the key properties of 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 386.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).