N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide

C17H15F3N2O4S2 — CID 50840090

IUPACN-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)sc2C)c1
InChIInChI=1S/C17H15F3N2O4S2/c1-10-15(8-14(27-10)13-7-16(26-22-13)17(18,19)20)28(23,24)21-9-11-4-3-5-12(6-11)25-2/h3-8,21H,9H2,1-2H3
InChIKeyUFFPPTBWJFRILZ-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.22
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide

N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (PubChem CID 50840090) has the molecular formula C17H15F3N2O4S2 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
PubChem CID50840090
Molecular FormulaC17H15F3N2O4S2
Molecular Weight432.45 g/mol
Exact Mass432.04
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)sc2C)c1
InChIInChI=1S/C17H15F3N2O4S2/c1-10-15(8-14(27-10)13-7-16(26-22-13)17(18,19)20)28(23,24)21-9-11-4-3-5-12(6-11)25-2/h3-8,21H,9H2,1-2H3
InChIKeyUFFPPTBWJFRILZ-UHFFFAOYSA-N
XLogP4.22
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (CID 50840090) is N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is COc1cccc(CNS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)sc2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The InChIKey is UFFPPTBWJFRILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S2/c1-10-15(8-14(27-10)13-7-16(26-22-13)17(18,19)20)28(23,24)21-9-11-4-3-5-12(6-11)25-2/h3-8,21H,9H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide has a molecular weight of 432.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 50840090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).