3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide

C18H14F3N3O4S — CID 155192835

IUPAC3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C18H14F3N3O4S/c1-11-3-2-4-14(9-11)29(26,27)22-10-15(25)12-5-7-13(8-6-12)16-23-17(28-24-16)18(19,20)21/h2-9,22H,10H2,1H3
InChIKeyDDLMEHGONVMMIZ-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.23
Rot. Bonds6

About 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide

3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide (PubChem CID 155192835) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
PubChem CID155192835
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C18H14F3N3O4S/c1-11-3-2-4-14(9-11)29(26,27)22-10-15(25)12-5-7-13(8-6-12)16-23-17(28-24-16)18(19,20)21/h2-9,22H,10H2,1H3
InChIKeyDDLMEHGONVMMIZ-UHFFFAOYSA-N
XLogP3.23
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,3-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155192728
1-ethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-sulfonamide
CID 175693308
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazine-2-sulfonamide
CID 155708481
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139369929
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322586
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbenzenesulfonamide
CID 110324032
2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193335
N-(5-methyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 155962472
2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155192618
N-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyridazine-4-sulfonamide
CID 155708497

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide (CID 155192835) is 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)NCC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is DDLMEHGONVMMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-11-3-2-4-14(9-11)29(26,27)22-10-15(25)12-5-7-13(8-6-12)16-23-17(28-24-16)18(19,20)21/h2-9,22H,10H2,1H3.
What are the key properties of 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide?
3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 425.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 155192835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).