[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C15H18F2N2O6S — CID 7680181

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H18F2N2O6S/c1-3-9(2)18-15(22)19-12(20)8-25-13(21)10-4-6-11(7-5-10)26(23,24)14(16)17/h4-7,9,14H,3,8H2,1-2H3,(H2,18,19,20,22)/t9-/m0/s1
InChIKeyPXLHNSSJXDETES-VIFPVBQESA-N
MW392.38 g/mol
LogP1.46
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7680181) has the molecular formula C15H18F2N2O6S and a molecular weight of 392.38 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID7680181
Molecular FormulaC15H18F2N2O6S
Molecular Weight392.38 g/mol
Exact Mass392.09
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H18F2N2O6S/c1-3-9(2)18-15(22)19-12(20)8-25-13(21)10-4-6-11(7-5-10)26(23,24)14(16)17/h4-7,9,14H,3,8H2,1-2H3,(H2,18,19,20,22)/t9-/m0/s1
InChIKeyPXLHNSSJXDETES-VIFPVBQESA-N
XLogP1.46
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499352
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 8951883
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46793607
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499383
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612636
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828203
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702748
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960790
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214460
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602452

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 7680181) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is CC[C@H](C)NC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is PXLHNSSJXDETES-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F2N2O6S/c1-3-9(2)18-15(22)19-12(20)8-25-13(21)10-4-6-11(7-5-10)26(23,24)14(16)17/h4-7,9,14H,3,8H2,1-2H3,(H2,18,19,20,22)/t9-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 392.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7680181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).