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

C17H21F2NO5S — CID 18080217

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H21F2NO5S/c1-11(15(21)20-13-5-3-2-4-6-13)25-16(22)12-7-9-14(10-8-12)26(23,24)17(18)19/h7-11,13,17H,2-6H2,1H3,(H,20,21)
InChIKeyMIKRTVXDEDKZRB-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.68
Rot. Bonds6

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

[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 18080217) has the molecular formula C17H21F2NO5S and a molecular weight of 389.42 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID18080217
Molecular FormulaC17H21F2NO5S
Molecular Weight389.42 g/mol
Exact Mass389.11
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H21F2NO5S/c1-11(15(21)20-13-5-3-2-4-6-13)25-16(22)12-7-9-14(10-8-12)26(23,24)17(18)19/h7-11,13,17H,2-6H2,1H3,(H,20,21)
InChIKeyMIKRTVXDEDKZRB-UHFFFAOYSA-N
XLogP2.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954900
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954903
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955010
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7247776
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828392
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 18080217) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is CC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is MIKRTVXDEDKZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO5S/c1-11(15(21)20-13-5-3-2-4-6-13)25-16(22)12-7-9-14(10-8-12)26(23,24)17(18)19/h7-11,13,17H,2-6H2,1H3,(H,20,21).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 389.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 18080217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).