2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C23H27F3N2O6S — CID 146055335

IUPAC2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCCCCCC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O4S.C2HF3O2/c1-16-9-5-6-10-20(16)28(26,27)22-17-11-12-19(18(15-17)21(24)25)23-13-7-3-2-4-8-14-23;3-2(4,5)1(6)7/h5-6,9-12,15,22H,2-4,7-8,13-14H2,1H3,(H,24,25);(H,6,7)
InChIKeyIWVSVWSOOGSXEP-UHFFFAOYSA-N
MW516.54 g/mol
LogP4.90
Rot. Bonds5

About 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055335) has the molecular formula C23H27F3N2O6S and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146055335
Molecular FormulaC23H27F3N2O6S
Molecular Weight516.54 g/mol
Exact Mass516.15
IUPAC Name2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCCCCCC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O4S.C2HF3O2/c1-16-9-5-6-10-20(16)28(26,27)22-17-11-12-19(18(15-17)21(24)25)23-13-7-3-2-4-8-14-23;3-2(4,5)1(6)7/h5-6,9-12,15,22H,2-4,7-8,13-14H2,1H3,(H,24,25);(H,6,7)
InChIKeyIWVSVWSOOGSXEP-UHFFFAOYSA-N
XLogP4.90
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055445
2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055154
5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055466
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055048
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 78836615
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766053
2-(azocan-1-yl)-5-[(2,4-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054705

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055335) is 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCCCCCC2)c(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IWVSVWSOOGSXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S.C2HF3O2/c1-16-9-5-6-10-20(16)28(26,27)22-17-11-12-19(18(15-17)21(24)25)23-13-7-3-2-4-8-14-23;3-2(4,5)1(6)7/h5-6,9-12,15,22H,2-4,7-8,13-14H2,1H3,(H,24,25);(H,6,7).
What are the key properties of 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 516.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).