N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide

C17H15F3N2O3S2 — CID 50839413

IUPACN-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCc1sc(C)c(S(=O)(=O)NCc2ccccc2)c1-c1cc(C(F)(F)F)on1
InChIInChI=1S/C17H15F3N2O3S2/c1-10-15(13-8-14(25-22-13)17(18,19)20)16(11(2)26-10)27(23,24)21-9-12-6-4-3-5-7-12/h3-8,21H,9H2,1-2H3
InChIKeyKYMURTBLTFDDPZ-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.52
Rot. Bonds5

About N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide

N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (PubChem CID 50839413) has the molecular formula C17H15F3N2O3S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
PubChem CID50839413
Molecular FormulaC17H15F3N2O3S2
Molecular Weight416.45 g/mol
Exact Mass416.05
IUPAC NameN-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCc1sc(C)c(S(=O)(=O)NCc2ccccc2)c1-c1cc(C(F)(F)F)on1
InChIInChI=1S/C17H15F3N2O3S2/c1-10-15(13-8-14(25-22-13)17(18,19)20)16(11(2)26-10)27(23,24)21-9-12-6-4-3-5-7-12/h3-8,21H,9H2,1-2H3
InChIKeyKYMURTBLTFDDPZ-UHFFFAOYSA-N
XLogP4.52
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-N-[(4-methylphenyl)methyl]-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839536
N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839429
N-(2-methoxyphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839452
N-(3,4-dimethoxyphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839615
N-[(3-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20936017
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide
CID 50842741
3,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-sulfonamide
CID 3863030
N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 76901119
2-methyl-N-(2-phenylpropyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonamide
CID 46396220
N-[(2S)-2-phenylpropyl]-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 92884993
N-[(2-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 46396342
2-methyl-N-(3-methylbutyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50840224

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The IUPAC name of N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (CID 50839413) is N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is Cc1sc(C)c(S(=O)(=O)NCc2ccccc2)c1-c1cc(C(F)(F)F)on1.
What is the InChIKey of N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The InChIKey is KYMURTBLTFDDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S2/c1-10-15(13-8-14(25-22-13)17(18,19)20)16(11(2)26-10)27(23,24)21-9-12-6-4-3-5-7-12/h3-8,21H,9H2,1-2H3.
What are the key properties of N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide has a molecular weight of 416.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 50839413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).