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

C18H17F3N2O4S2 — CID 50839523

IUPACN-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2c(C)sc(C)c2-c2cc(C(F)(F)F)on2)cc1
InChIInChI=1S/C18H17F3N2O4S2/c1-10-16(14-8-15(27-23-14)18(19,20)21)17(11(2)28-10)29(24,25)22-9-12-4-6-13(26-3)7-5-12/h4-8,22H,9H2,1-3H3
InChIKeyBLNRYMHMSBAIJD-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.53
Rot. Bonds6

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

N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (PubChem CID 50839523) has the molecular formula C18H17F3N2O4S2 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
PubChem CID50839523
Molecular FormulaC18H17F3N2O4S2
Molecular Weight446.47 g/mol
Exact Mass446.06
IUPAC NameN-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2c(C)sc(C)c2-c2cc(C(F)(F)F)on2)cc1
InChIInChI=1S/C18H17F3N2O4S2/c1-10-16(14-8-15(27-23-14)18(19,20)21)17(11(2)28-10)29(24,25)22-9-12-4-6-13(26-3)7-5-12/h4-8,22H,9H2,1-3H3
InChIKeyBLNRYMHMSBAIJD-UHFFFAOYSA-N
XLogP4.53
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (CID 50839523) is N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is COc1ccc(CNS(=O)(=O)c2c(C)sc(C)c2-c2cc(C(F)(F)F)on2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The InChIKey is BLNRYMHMSBAIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S2/c1-10-16(14-8-15(27-23-14)18(19,20)21)17(11(2)28-10)29(24,25)22-9-12-4-6-13(26-3)7-5-12/h4-8,22H,9H2,1-3H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide has a molecular weight of 446.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 50839523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).