[2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C15H18F2N2O6S — CID 8951883

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H18F2N2O6S/c1-2-3-8-18-15(22)19-12(20)9-25-13(21)10-4-6-11(7-5-10)26(23,24)14(16)17/h4-7,14H,2-3,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyQYZWPJGHLPJPMR-UHFFFAOYSA-N
MW392.38 g/mol
LogP1.47
Rot. Bonds8

About [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 8951883) has the molecular formula C15H18F2N2O6S and a molecular weight of 392.38 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID8951883
Molecular FormulaC15H18F2N2O6S
Molecular Weight392.38 g/mol
Exact Mass392.09
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H18F2N2O6S/c1-2-3-8-18-15(22)19-12(20)9-25-13(21)10-4-6-11(7-5-10)26(23,24)14(16)17/h4-7,14H,2-3,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyQYZWPJGHLPJPMR-UHFFFAOYSA-N
XLogP1.47
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499352
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680181
[2-(butylcarbamoylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 26728415
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499383
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(difluoromethoxy)benzoate
CID 2612537
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-ethylbenzoate
CID 2607035
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2554943
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735
[2-(butylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 30810938
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7807585

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 8951883) is [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is CCCCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is QYZWPJGHLPJPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O6S/c1-2-3-8-18-15(22)19-12(20)9-25-13(21)10-4-6-11(7-5-10)26(23,24)14(16)17/h4-7,14H,2-3,8-9H2,1H3,(H2,18,19,20,22).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 392.38 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 8951883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).