5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid

C21H19FN2O7S — CID 166419781

IUPAC5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1cc(OC2CCCCC2)c(F)cc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C21H19FN2O7S/c22-16-10-17(15(21(27)28)9-18(16)31-11-4-2-1-3-5-11)24-32(29,30)12-6-7-13-14(8-12)20(26)23-19(13)25/h6-11,24H,1-5H2,(H,27,28)(H,23,25,26)
InChIKeyMECJMECTUYMVHD-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.92
Rot. Bonds6

About 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid

5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid (PubChem CID 166419781) has the molecular formula C21H19FN2O7S and a molecular weight of 462.46 g/mol. Its IUPAC name is 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid
PubChem CID166419781
Molecular FormulaC21H19FN2O7S
Molecular Weight462.46 g/mol
Exact Mass462.09
IUPAC Name5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1cc(OC2CCCCC2)c(F)cc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C21H19FN2O7S/c22-16-10-17(15(21(27)28)9-18(16)31-11-4-2-1-3-5-11)24-32(29,30)12-6-7-13-14(8-12)20(26)23-19(13)25/h6-11,24H,1-5H2,(H,27,28)(H,23,25,26)
InChIKeyMECJMECTUYMVHD-UHFFFAOYSA-N
XLogP2.92
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
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2-cyclobutyloxy-5-(ethylsulfamoyl)benzoic acid
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5-chloro-2-cyclohexyloxybenzoic acid
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CID 95234534
N-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 100820383
N-[2-(methylamino)-5-(methylsulfamoyl)phenyl]-1,3-dioxoisoindole-5-sulfonamide
CID 56582379
5-cyclopentyloxy-2-fluoro-4-methoxybenzoic acid
CID 22145848
2-[(4-chlorophenyl)sulfonylamino]-N-(1,3-dioxoisoindol-5-yl)benzamide
CID 44898443

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid?
The IUPAC name of 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid (CID 166419781) is 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid?
The canonical SMILES for 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid is O=C(O)c1cc(OC2CCCCC2)c(F)cc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid?
The InChIKey is MECJMECTUYMVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O7S/c22-16-10-17(15(21(27)28)9-18(16)31-11-4-2-1-3-5-11)24-32(29,30)12-6-7-13-14(8-12)20(26)23-19(13)25/h6-11,24H,1-5H2,(H,27,28)(H,23,25,26).
What are the key properties of 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid?
5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid has a molecular weight of 462.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyloxy-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 166419781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).