2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

C21H17FN2O4S2 — CID 2339835

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H17FN2O4S2/c1-27-19-5-3-2-4-17(19)24-30(25,26)16-10-11-20-18(12-16)23-21(28-20)29-13-14-6-8-15(22)9-7-14/h2-12,24H,13H2,1H3
InChIKeyWZFKDAUEHIMQEL-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.07
Rot. Bonds7

About 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 2339835) has the molecular formula C21H17FN2O4S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
PubChem CID2339835
Molecular FormulaC21H17FN2O4S2
Molecular Weight444.51 g/mol
Exact Mass444.06
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H17FN2O4S2/c1-27-19-5-3-2-4-17(19)24-30(25,26)16-10-11-20-18(12-16)23-21(28-20)29-13-14-6-8-15(22)9-7-14/h2-12,24H,13H2,1H3
InChIKeyWZFKDAUEHIMQEL-UHFFFAOYSA-N
XLogP5.07
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (CID 2339835) is 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is WZFKDAUEHIMQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S2/c1-27-19-5-3-2-4-17(19)24-30(25,26)16-10-11-20-18(12-16)23-21(28-20)29-13-14-6-8-15(22)9-7-14/h2-12,24H,13H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 444.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 2339835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).