[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C22H25FN2O6S — CID 42980418

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN2O6S/c1-15(2)12-21(27)24-18-8-4-16(5-9-18)20(26)14-31-22(28)13-25(3)32(29,30)19-10-6-17(23)7-11-19/h4-11,15H,12-14H2,1-3H3,(H,24,27)
InChIKeyNCAIBVONLGQULG-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.86
Rot. Bonds10

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 42980418) has the molecular formula C22H25FN2O6S and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID42980418
Molecular FormulaC22H25FN2O6S
Molecular Weight464.52 g/mol
Exact Mass464.14
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN2O6S/c1-15(2)12-21(27)24-18-8-4-16(5-9-18)20(26)14-31-22(28)13-25(3)32(29,30)19-10-6-17(23)7-11-19/h4-11,15H,12-14H2,1-3H3,(H,24,27)
InChIKeyNCAIBVONLGQULG-UHFFFAOYSA-N
XLogP2.86
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848697
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42983127
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8606228
N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide
CID 38950843
methyl 4-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]benzoate
CID 40782403
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978536
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 40782377
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 55963206
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 42980418) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is NCAIBVONLGQULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O6S/c1-15(2)12-21(27)24-18-8-4-16(5-9-18)20(26)14-31-22(28)13-25(3)32(29,30)19-10-6-17(23)7-11-19/h4-11,15H,12-14H2,1-3H3,(H,24,27).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 464.52 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 42980418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).