N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C17H12F3N3O5S — CID 139369929

IUPACN-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCOc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C17H12F3N3O5S/c1-27-12-3-2-4-13(9-12)29(25,26)23-15(24)11-7-5-10(6-8-11)14-21-16(28-22-14)17(18,19)20/h2-9H,1H3,(H,23,24)
InChIKeyMCGBNILXVKEAET-UHFFFAOYSA-N
MW427.36 g/mol
LogP2.88
Rot. Bonds5

About N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 139369929) has the molecular formula C17H12F3N3O5S and a molecular weight of 427.36 g/mol. Its IUPAC name is N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID139369929
Molecular FormulaC17H12F3N3O5S
Molecular Weight427.36 g/mol
Exact Mass427.04
IUPAC NameN-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCOc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C17H12F3N3O5S/c1-27-12-3-2-4-13(9-12)29(25,26)23-15(24)11-7-5-10(6-8-11)14-21-16(28-22-14)17(18,19)20/h2-9H,1H3,(H,23,24)
InChIKeyMCGBNILXVKEAET-UHFFFAOYSA-N
XLogP2.88
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370099
N-(2-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370186
3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155192835
N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86812997
N-(3-methoxyphenyl)sulfonyl-3-methyl-1,2-oxazole-5-carboxamide
CID 47480088
1-(3-methoxyphenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366480
N-[(Z)-methoxyiminomethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 159324725
N-(cyclopropylmethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86813056
N-naphthalen-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175248067
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
(2-fluoro-4-methoxyphenyl)imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 153332548
3,5-dimethoxy-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]benzamide
CID 71557142

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 139369929) is N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is COc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is MCGBNILXVKEAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O5S/c1-27-12-3-2-4-13(9-12)29(25,26)23-15(24)11-7-5-10(6-8-11)14-21-16(28-22-14)17(18,19)20/h2-9H,1H3,(H,23,24).
What are the key properties of N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 427.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 139369929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).