N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide

C17H19F2N5O4S — CID 166091676

IUPACN-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(CCNc1ncc(-c2nnc(C(F)F)o2)o1)c1cccc(C)c1
InChIInChI=1S/C17H19F2N5O4S/c1-3-29(25,26)24(12-6-4-5-11(2)9-12)8-7-20-17-21-10-13(27-17)15-22-23-16(28-15)14(18)19/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,20,21)
InChIKeySMGTZROTHHMVTL-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.24
Rot. Bonds9

About N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide

N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide (PubChem CID 166091676) has the molecular formula C17H19F2N5O4S and a molecular weight of 427.43 g/mol. Its IUPAC name is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide
PubChem CID166091676
Molecular FormulaC17H19F2N5O4S
Molecular Weight427.43 g/mol
Exact Mass427.11
IUPAC NameN-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide
SMILESCCS(=O)(=O)N(CCNc1ncc(-c2nnc(C(F)F)o2)o1)c1cccc(C)c1
InChIInChI=1S/C17H19F2N5O4S/c1-3-29(25,26)24(12-6-4-5-11(2)9-12)8-7-20-17-21-10-13(27-17)15-22-23-16(28-15)14(18)19/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,20,21)
InChIKeySMGTZROTHHMVTL-UHFFFAOYSA-N
XLogP3.24
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide?
The IUPAC name of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide (CID 166091676) is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide.
What is the SMILES notation for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide?
The canonical SMILES for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide is CCS(=O)(=O)N(CCNc1ncc(-c2nnc(C(F)F)o2)o1)c1cccc(C)c1.
What is the InChIKey of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide?
The InChIKey is SMGTZROTHHMVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O4S/c1-3-29(25,26)24(12-6-4-5-11(2)9-12)8-7-20-17-21-10-13(27-17)15-22-23-16(28-15)14(18)19/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,20,21).
What are the key properties of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide?
N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide has a molecular weight of 427.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-oxazol-2-yl]amino]ethyl]-N-(3-methylphenyl)ethanesulfonamide is sourced from PubChem (CID 166091676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).