[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

C25H25FN2O5S — CID 42967832

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C25H25FN2O5S/c1-18(10-11-19-6-3-2-4-7-19)27-24(29)17-33-25(30)20-8-5-9-23(16-20)34(31,32)28-22-14-12-21(26)13-15-22/h2-9,12-16,18,28H,10-11,17H2,1H3,(H,27,29)
InChIKeyHHOPGOSFIVHCHY-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.92
Rot. Bonds10

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 42967832) has the molecular formula C25H25FN2O5S and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID42967832
Molecular FormulaC25H25FN2O5S
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C25H25FN2O5S/c1-18(10-11-19-6-3-2-4-7-19)27-24(29)17-33-25(30)20-8-5-9-23(16-20)34(31,32)28-22-14-12-21(26)13-15-22/h2-9,12-16,18,28H,10-11,17H2,1H3,(H,27,29)
InChIKeyHHOPGOSFIVHCHY-UHFFFAOYSA-N
XLogP3.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-methylsulfonylbenzoate
CID 2528846
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55398552
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55524851
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 29183951
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247756
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247757
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate
CID 2582249

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 42967832) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is CC(CCc1ccccc1)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is HHOPGOSFIVHCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c1-18(10-11-19-6-3-2-4-7-19)27-24(29)17-33-25(30)20-8-5-9-23(16-20)34(31,32)28-22-14-12-21(26)13-15-22/h2-9,12-16,18,28H,10-11,17H2,1H3,(H,27,29).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 484.55 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42967832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).