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

C20H23F3N2O6S — CID 146055369

IUPAC2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O4S.C2HF3O2/c1-4-20(5-2)17-10-9-14(12-16(17)18(21)22)19-25(23,24)15-8-6-7-13(3)11-15;3-2(4,5)1(6)7/h6-12,19H,4-5H2,1-3H3,(H,21,22);(H,6,7)
InChIKeyQQTQEUJSHJCHSN-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.97
Rot. Bonds7

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

2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055369) has the molecular formula C20H23F3N2O6S and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146055369
Molecular FormulaC20H23F3N2O6S
Molecular Weight476.47 g/mol
Exact Mass476.12
IUPAC Name2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O4S.C2HF3O2/c1-4-20(5-2)17-10-9-14(12-16(17)18(21)22)19-25(23,24)15-8-6-7-13(3)11-15;3-2(4,5)1(6)7/h6-12,19H,4-5H2,1-3H3,(H,21,22);(H,6,7)
InChIKeyQQTQEUJSHJCHSN-UHFFFAOYSA-N
XLogP3.97
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.97
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-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054998
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055375
2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055120
2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50766736
2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054311
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
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
5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055129

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055369) is 2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCN(CC)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QQTQEUJSHJCHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S.C2HF3O2/c1-4-20(5-2)17-10-9-14(12-16(17)18(21)22)19-25(23,24)15-8-6-7-13(3)11-15;3-2(4,5)1(6)7/h6-12,19H,4-5H2,1-3H3,(H,21,22);(H,6,7).
What are the key properties of 2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 476.47 g/mol, XLogP of 3.97, 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-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).