N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide

C20H17F3N4O4S — CID 164717039

IUPACN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(c1ccc(F)cc1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C20H17F3N4O4S/c1-2-32(29,30)26-17(11-5-7-14(21)8-6-11)27-10-13-4-3-12(9-15(13)20(27)28)18-24-25-19(31-18)16(22)23/h3-9,16-17,26H,2,10H2,1H3
InChIKeyXRDPYXUDNRAULX-UHFFFAOYSA-N
MW466.44 g/mol
LogP3.41
Rot. Bonds7

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide (PubChem CID 164717039) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide
PubChem CID164717039
Molecular FormulaC20H17F3N4O4S
Molecular Weight466.44 g/mol
Exact Mass466.09
IUPAC NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(c1ccc(F)cc1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C20H17F3N4O4S/c1-2-32(29,30)26-17(11-5-7-14(21)8-6-11)27-10-13-4-3-12(9-15(13)20(27)28)18-24-25-19(31-18)16(22)23/h3-9,16-17,26H,2,10H2,1H3
InChIKeyXRDPYXUDNRAULX-UHFFFAOYSA-N
XLogP3.41
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
CID 162511018
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
CID 162511091
2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138597777
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,4-difluorophenyl)ethylamino]-3H-isoindol-1-one
CID 162511004
2-(3,4-difluoroanilino)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 162510987
tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]carbamate
CID 154665032
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one
CID 137472446
2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138626005
1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 138597989
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one
CID 137472358
N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide
CID 138598035
N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 138598484

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide?
The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide (CID 164717039) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide is CCS(=O)(=O)NC(c1ccc(F)cc1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide?
The InChIKey is XRDPYXUDNRAULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c1-2-32(29,30)26-17(11-5-7-14(21)8-6-11)27-10-13-4-3-12(9-15(13)20(27)28)18-24-25-19(31-18)16(22)23/h3-9,16-17,26H,2,10H2,1H3.
What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide?
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide has a molecular weight of 466.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide is sourced from PubChem (CID 164717039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).