[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C23H27FN2O6S — CID 42962810

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27FN2O6S/c1-15(2)18-6-4-5-16(3)22(18)25-21(27)14-32-23(28)17-7-8-19(24)20(13-17)33(29,30)26-9-11-31-12-10-26/h4-8,13,15H,9-12,14H2,1-3H3,(H,25,27)
InChIKeyXPXRVHXXCXSOGX-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.07
Rot. Bonds7

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 42962810) has the molecular formula C23H27FN2O6S and a molecular weight of 478.54 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID42962810
Molecular FormulaC23H27FN2O6S
Molecular Weight478.54 g/mol
Exact Mass478.16
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27FN2O6S/c1-15(2)18-6-4-5-16(3)22(18)25-21(27)14-32-23(28)17-7-8-19(24)20(13-17)33(29,30)26-9-11-31-12-10-26/h4-8,13,15H,9-12,14H2,1-3H3,(H,25,27)
InChIKeyXPXRVHXXCXSOGX-UHFFFAOYSA-N
XLogP3.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2464166
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
N-[2,6-di(propan-2-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2669419
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521443
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 24686344
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313620
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316003
[2-(4-cyanoanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4853608
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521432

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 42962810) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XPXRVHXXCXSOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6S/c1-15(2)18-6-4-5-16(3)22(18)25-21(27)14-32-23(28)17-7-8-19(24)20(13-17)33(29,30)26-9-11-31-12-10-26/h4-8,13,15H,9-12,14H2,1-3H3,(H,25,27).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 478.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 42962810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).