[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C21H23F2NO5S — CID 2669904

IUPAC[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C21H23F2NO5S/c1-4-13(2)15-5-9-17(10-6-15)24-19(25)14(3)29-20(26)16-7-11-18(12-8-16)30(27,28)21(22)23/h5-14,21H,4H2,1-3H3,(H,24,25)/t13-,14+/m0/s1
InChIKeyZKFIAYXYEGICAS-UONOGXRCSA-N
MW439.48 g/mol
LogP4.38
Rot. Bonds8

About [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2669904) has the molecular formula C21H23F2NO5S and a molecular weight of 439.48 g/mol. Its IUPAC name is [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2669904
Molecular FormulaC21H23F2NO5S
Molecular Weight439.48 g/mol
Exact Mass439.13
IUPAC Name[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C21H23F2NO5S/c1-4-13(2)15-5-9-17(10-6-15)24-19(25)14(3)29-20(26)16-7-11-18(12-8-16)30(27,28)21(22)23/h5-14,21H,4H2,1-3H3,(H,24,25)/t13-,14+/m0/s1
InChIKeyZKFIAYXYEGICAS-UONOGXRCSA-N
XLogP4.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
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[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
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[(2R)-1-[4-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
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[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 26916539
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
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[(2R)-1-[4-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
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[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2651964
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2651649
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 2669904) is [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is CC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is ZKFIAYXYEGICAS-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23F2NO5S/c1-4-13(2)15-5-9-17(10-6-15)24-19(25)14(3)29-20(26)16-7-11-18(12-8-16)30(27,28)21(22)23/h5-14,21H,4H2,1-3H3,(H,24,25)/t13-,14+/m0/s1.
What are the key properties of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 439.48 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2669904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).