[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C23H26FNO6S — CID 16521348

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C23H26FNO6S/c1-23(2,3)18-7-4-16(5-8-18)20(26)15-31-22(27)17-6-9-19(24)21(14-17)32(28,29)25-10-12-30-13-11-25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyKXSKXCNCEZJSPV-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.18
Rot. Bonds6

About [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521348) has the molecular formula C23H26FNO6S and a molecular weight of 463.53 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521348
Molecular FormulaC23H26FNO6S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C23H26FNO6S/c1-23(2,3)18-7-4-16(5-8-18)20(26)15-31-22(27)17-6-9-19(24)21(14-17)32(28,29)25-10-12-30-13-11-25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyKXSKXCNCEZJSPV-UHFFFAOYSA-N
XLogP3.18
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3667675
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3671172
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7970340
N'-(4-tert-butylbenzoyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24634964
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2462527
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521425
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42967253
[2-(cyclooctylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4009487
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 16521348) is [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is CC(C)(C)c1ccc(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is KXSKXCNCEZJSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO6S/c1-23(2,3)18-7-4-16(5-8-18)20(26)15-31-22(27)17-6-9-19(24)21(14-17)32(28,29)25-10-12-30-13-11-25/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 463.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).