[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C21H22F2N2O6S — CID 42899760

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H22F2N2O6S/c1-14(31-20(27)15-2-8-18(9-3-15)32(28,29)21(22)23)19(26)24-16-4-6-17(7-5-16)25-10-12-30-13-11-25/h2-9,14,21H,10-13H2,1H3,(H,24,26)
InChIKeyRKZHPTSUAGLEMI-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.70
Rot. Bonds7

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 42899760) has the molecular formula C21H22F2N2O6S and a molecular weight of 468.48 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID42899760
Molecular FormulaC21H22F2N2O6S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H22F2N2O6S/c1-14(31-20(27)15-2-8-18(9-3-15)32(28,29)21(22)23)19(26)24-16-4-6-17(7-5-16)25-10-12-30-13-11-25/h2-9,14,21H,10-13H2,1H3,(H,24,26)
InChIKeyRKZHPTSUAGLEMI-UHFFFAOYSA-N
XLogP2.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7753036
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2670447
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2669904
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 2108270
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7376519
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7149793

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 42899760) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is CC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is RKZHPTSUAGLEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O6S/c1-14(31-20(27)15-2-8-18(9-3-15)32(28,29)21(22)23)19(26)24-16-4-6-17(7-5-16)25-10-12-30-13-11-25/h2-9,14,21H,10-13H2,1H3,(H,24,26).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 468.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 42899760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).