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

C18H17F3N2O3S2 — CID 50839429

IUPACN-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C(F)(F)F)on2)c1C
InChIInChI=1S/C18H17F3N2O3S2/c1-9-6-5-7-13(10(9)2)23-28(24,25)17-12(4)27-11(3)16(17)14-8-15(26-22-14)18(19,20)21/h5-8,23H,1-4H3
InChIKeyMRDGEFKNNAMQMG-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.46
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (PubChem CID 50839429) has the molecular formula C18H17F3N2O3S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
PubChem CID50839429
Molecular FormulaC18H17F3N2O3S2
Molecular Weight430.47 g/mol
Exact Mass430.06
IUPAC NameN-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C(F)(F)F)on2)c1C
InChIInChI=1S/C18H17F3N2O3S2/c1-9-6-5-7-13(10(9)2)23-28(24,25)17-12(4)27-11(3)16(17)14-8-15(26-22-14)18(19,20)21/h5-8,23H,1-4H3
InChIKeyMRDGEFKNNAMQMG-UHFFFAOYSA-N
XLogP5.46
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839452
N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839413
N-(3,4-dimethoxyphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839615
2,5-dimethyl-N-[(4-methylphenyl)methyl]-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839536
N-(4-chloro-2-methylphenyl)-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50840169
2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-N-(2,4,6-trimethylphenyl)thiophene-3-sulfonamide
CID 50840249
N-(2-fluorophenyl)-2,5-dimethyl-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53057084
N-(2,5-dimethylphenyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-sulfonamide
CID 53078555
N-(2-methoxy-5-methylphenyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20935961
N-(2,3-dimethylphenyl)-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
CID 53085804
N-(2,3-dimethylphenyl)-3,5-difluorobenzenesulfonamide
CID 26952276
N-[(3-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20936017

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide (CID 50839429) is N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is Cc1cccc(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C(F)(F)F)on2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
The InChIKey is MRDGEFKNNAMQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S2/c1-9-6-5-7-13(10(9)2)23-28(24,25)17-12(4)27-11(3)16(17)14-8-15(26-22-14)18(19,20)21/h5-8,23H,1-4H3.
What are the key properties of N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide?
N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide has a molecular weight of 430.47 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 50839429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).