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

C19H21BrN2O3S2 — CID 10479787

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide
SMILESCc1cc(C)c(CCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIInChI=1S/C19H21BrN2O3S2/c1-11-9-12(2)15(13(3)10-11)5-6-16-17(7-8-26-16)27(23,24)22-19-18(20)14(4)21-25-19/h7-10,22H,5-6H2,1-4H3
InChIKeyPSICFEQXOKBEBC-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.32
Rot. Bonds6

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

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide (PubChem CID 10479787) has the molecular formula C19H21BrN2O3S2 and a molecular weight of 469.43 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide
PubChem CID10479787
Molecular FormulaC19H21BrN2O3S2
Molecular Weight469.43 g/mol
Exact Mass468.02
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide
SMILESCc1cc(C)c(CCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIInChI=1S/C19H21BrN2O3S2/c1-11-9-12(2)15(13(3)10-11)5-6-16-17(7-8-26-16)27(23,24)22-19-18(20)14(4)21-25-19/h7-10,22H,5-6H2,1-4H3
InChIKeyPSICFEQXOKBEBC-UHFFFAOYSA-N
XLogP5.32
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide (CID 10479787) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide is Cc1cc(C)c(CCc2sccc2S(=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-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide?
The InChIKey is PSICFEQXOKBEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S2/c1-11-9-12(2)15(13(3)10-11)5-6-16-17(7-8-26-16)27(23,24)22-19-18(20)14(4)21-25-19/h7-10,22H,5-6H2,1-4H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide has a molecular weight of 469.43 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(2,4,6-trimethylphenyl)ethyl]thiophene-3-sulfonamide is sourced from PubChem (CID 10479787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).