N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide

C18H19BrN2O4S2 — CID 23445457

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide
SMILESCc1cc(C)c(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIInChI=1S/C18H19BrN2O4S2/c1-10-7-11(2)17(12(3)8-10)24-9-14-15(5-6-26-14)27(22,23)21-18-16(19)13(4)20-25-18/h5-8,21H,9H2,1-4H3
InChIKeyKIFCJFDMMVRHIY-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.11
Rot. Bonds6

About N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide (PubChem CID 23445457) has the molecular formula C18H19BrN2O4S2 and a molecular weight of 471.40 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide
PubChem CID23445457
Molecular FormulaC18H19BrN2O4S2
Molecular Weight471.40 g/mol
Exact Mass470.00
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide
SMILESCc1cc(C)c(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIInChI=1S/C18H19BrN2O4S2/c1-10-7-11(2)17(12(3)8-10)24-9-14-15(5-6-26-14)27(22,23)21-18-16(19)13(4)20-25-18/h5-8,21H,9H2,1-4H3
InChIKeyKIFCJFDMMVRHIY-UHFFFAOYSA-N
XLogP5.11
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide (CID 23445457) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide is Cc1cc(C)c(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide?
The InChIKey is KIFCJFDMMVRHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S2/c1-10-7-11(2)17(12(3)8-10)24-9-14-15(5-6-26-14)27(22,23)21-18-16(19)13(4)20-25-18/h5-8,21H,9H2,1-4H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide has a molecular weight of 471.40 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4,6-trimethylphenoxy)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 23445457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).