(3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one

C17H20FN3O4S — CID 67266847

IUPAC(3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one
SMILESCN(C)c1noc(C(F)([C@H]2CCCC(=O)C2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H20FN3O4S/c1-21(2)16-19-15(25-20-16)17(18,12-7-6-8-13(22)11-12)26(23,24)14-9-4-3-5-10-14/h3-5,9-10,12H,6-8,11H2,1-2H3/t12-,17?/m0/s1
InChIKeyBYQFTDCCDVAJDP-WHUIICBVSA-N
MW381.43 g/mol
LogP2.49
Rot. Bonds5

About (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one

(3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one (PubChem CID 67266847) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one
PubChem CID67266847
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name(3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one
SMILESCN(C)c1noc(C(F)([C@H]2CCCC(=O)C2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H20FN3O4S/c1-21(2)16-19-15(25-20-16)17(18,12-7-6-8-13(22)11-12)26(23,24)14-9-4-3-5-10-14/h3-5,9-10,12H,6-8,11H2,1-2H3/t12-,17?/m0/s1
InChIKeyBYQFTDCCDVAJDP-WHUIICBVSA-N
XLogP2.49
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one?
The IUPAC name of (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one (CID 67266847) is (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one?
The canonical SMILES for (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one is CN(C)c1noc(C(F)([C@H]2CCCC(=O)C2)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one?
The InChIKey is BYQFTDCCDVAJDP-WHUIICBVSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-21(2)16-19-15(25-20-16)17(18,12-7-6-8-13(22)11-12)26(23,24)14-9-4-3-5-10-14/h3-5,9-10,12H,6-8,11H2,1-2H3/t12-,17?/m0/s1.
What are the key properties of (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one?
(3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one has a molecular weight of 381.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzenesulfonyl-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-fluoromethyl]cyclohexan-1-one is sourced from PubChem (CID 67266847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).