2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

C21H25FN2O4S — CID 46292221

IUPAC2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCCCC2)c(C(=O)O)c1
InChIInChI=1S/C21H25FN2O4S/c1-15-7-8-16(22)13-20(15)29(27,28)23-17-9-10-19(18(14-17)21(25)26)24-11-5-3-2-4-6-12-24/h7-10,13-14,23H,2-6,11-12H2,1H3,(H,25,26)
InChIKeyQBAKZBSKCIWZAQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.40
Rot. Bonds5

About 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 46292221) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID46292221
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCCCC2)c(C(=O)O)c1
InChIInChI=1S/C21H25FN2O4S/c1-15-7-8-16(22)13-20(15)29(27,28)23-17-9-10-19(18(14-17)21(25)26)24-11-5-3-2-4-6-12-24/h7-10,13-14,23H,2-6,11-12H2,1H3,(H,25,26)
InChIKeyQBAKZBSKCIWZAQ-UHFFFAOYSA-N
XLogP4.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766053
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887999
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055048
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055335
2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055154
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
2,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 78828374
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766785
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (CID 46292221) is 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCCCC2)c(C(=O)O)c1.
What is the InChIKey of 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is QBAKZBSKCIWZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-15-7-8-16(22)13-20(15)29(27,28)23-17-9-10-19(18(14-17)21(25)26)24-11-5-3-2-4-6-12-24/h7-10,13-14,23H,2-6,11-12H2,1H3,(H,25,26).
What are the key properties of 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46292221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).