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

C22H17FN2O5S2 — CID 25036274

IUPAC2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)c4ccccc4F)nc3c2)cc1
InChIInChI=1S/C22H17FN2O5S2/c1-29-15-8-6-14(7-9-15)25-32(27,28)16-10-11-21-19(12-16)24-22(30-21)31-13-20(26)17-4-2-3-5-18(17)23/h2-12,25H,13H2,1H3
InChIKeyQHLCMHWTNPFKFE-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.75
Rot. Bonds8

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

2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 25036274) has the molecular formula C22H17FN2O5S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
PubChem CID25036274
Molecular FormulaC22H17FN2O5S2
Molecular Weight472.52 g/mol
Exact Mass472.06
IUPAC Name2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)c4ccccc4F)nc3c2)cc1
InChIInChI=1S/C22H17FN2O5S2/c1-29-15-8-6-14(7-9-15)25-32(27,28)16-10-11-21-19(12-16)24-22(30-21)31-13-20(26)17-4-2-3-5-18(17)23/h2-12,25H,13H2,1H3
InChIKeyQHLCMHWTNPFKFE-UHFFFAOYSA-N
XLogP4.75
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide with MolForge

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Related Compounds

2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2347049
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25040601
N-cyclopropyl-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25048536
N-(2-cyanophenyl)-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25040638
4-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 25038704
N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 16609733
dimethyl 2-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 25047387
N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25043575
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 23768615
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25047916
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25039550
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide
CID 98410091

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (CID 25036274) is 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)c4ccccc4F)nc3c2)cc1.
What is the InChIKey of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is QHLCMHWTNPFKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O5S2/c1-29-15-8-6-14(7-9-15)25-32(27,28)16-10-11-21-19(12-16)24-22(30-21)31-13-20(26)17-4-2-3-5-18(17)23/h2-12,25H,13H2,1H3.
What are the key properties of 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 472.52 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 25036274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).