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

C14H14F3N3O4S — CID 86812997

IUPACN-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)CS(=O)(=O)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O4S/c1-8(2)7-25(22,23)20-12(21)10-5-3-9(4-6-10)11-18-13(24-19-11)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyVYTMDVDQHVTLTG-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.47
Rot. Bonds5

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

N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 86812997) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID86812997
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC NameN-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)CS(=O)(=O)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F3N3O4S/c1-8(2)7-25(22,23)20-12(21)10-5-3-9(4-6-10)11-18-13(24-19-11)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyVYTMDVDQHVTLTG-UHFFFAOYSA-N
XLogP2.47
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86813056
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 99807236
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 119368977
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
N-(2-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370186
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
N-(methyl-oxo-propan-2-yl-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370013
N-[1-(diethylamino)-3-methylbutan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230858
N-(3-methoxyphenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139369929
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 90149752

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 86812997) is N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CC(C)CS(=O)(=O)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is VYTMDVDQHVTLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-8(2)7-25(22,23)20-12(21)10-5-3-9(4-6-10)11-18-13(24-19-11)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,20,21).
What are the key properties of N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 377.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 86812997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).