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

C17H15FN2O4S2 — CID 8676455

IUPAC2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3cccc(F)c3)nc2c1
InChIInChI=1S/C17H15FN2O4S2/c1-20(2)26(22,23)13-6-7-16-14(9-13)19-17(24-16)25-10-15(21)11-4-3-5-12(18)8-11/h3-9H,10H2,1-2H3
InChIKeyGKSWDEBTOQACSH-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.19
Rot. Bonds6

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

2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 8676455) has the molecular formula C17H15FN2O4S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID8676455
Molecular FormulaC17H15FN2O4S2
Molecular Weight394.45 g/mol
Exact Mass394.05
IUPAC Name2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3cccc(F)c3)nc2c1
InChIInChI=1S/C17H15FN2O4S2/c1-20(2)26(22,23)13-6-7-16-14(9-13)19-17(24-16)25-10-15(21)11-4-3-5-12(18)8-11/h3-9H,10H2,1-2H3
InChIKeyGKSWDEBTOQACSH-UHFFFAOYSA-N
XLogP3.19
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 8953954
2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 40860397
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 16534664
2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 40814072
N-[3-(dimethylsulfamoyl)phenyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 4689194
2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 30834186
N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322769
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25036274
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 23854750

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 8676455) is 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3cccc(F)c3)nc2c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is GKSWDEBTOQACSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S2/c1-20(2)26(22,23)13-6-7-16-14(9-13)19-17(24-16)25-10-15(21)11-4-3-5-12(18)8-11/h3-9H,10H2,1-2H3.
What are the key properties of 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 394.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 8676455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).