5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole

C24H19FN2O3S2 — CID 118382714

IUPAC5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole
SMILESCSCCc1nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)ccc2o1
InChIInChI=1S/C24H19FN2O3S2/c1-31-12-11-24-26-21-13-16(7-10-23(21)30-24)20-15-27(22-14-17(25)8-9-19(20)22)32(28,29)18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3
InChIKeyBDYGOLVASDDXGE-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.73
Rot. Bonds6

About 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole

5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole (PubChem CID 118382714) has the molecular formula C24H19FN2O3S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole
PubChem CID118382714
Molecular FormulaC24H19FN2O3S2
Molecular Weight466.56 g/mol
Exact Mass466.08
IUPAC Name5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole
SMILESCSCCc1nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)ccc2o1
InChIInChI=1S/C24H19FN2O3S2/c1-31-12-11-24-26-21-13-16(7-10-23(21)30-24)20-15-27(22-14-17(25)8-9-19(20)22)32(28,29)18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3
InChIKeyBDYGOLVASDDXGE-UHFFFAOYSA-N
XLogP5.73
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2,3-dihydropyrrolo[1,2-a]benzimidazol-1-one
CID 118382311
N'-[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]ethane-1,2-diamine
CID 118293137
1-(benzenesulfonyl)-6-fluoro-3-(6-piperidin-1-yl-3-pyridinyl)indole
CID 162101082
[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid
CID 118386337
2-amino-5-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]phenol
CID 118382516
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]acetamide
CID 118060424
N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]methanesulfonamide
CID 118060438
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
1-[4-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]piperazin-1-yl]ethanone
CID 118060143
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid
CID 118064766
ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
CID 118292990
2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole?
The IUPAC name of 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole (CID 118382714) is 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole?
The canonical SMILES for 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole is CSCCc1nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)ccc2o1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole?
The InChIKey is BDYGOLVASDDXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3S2/c1-31-12-11-24-26-21-13-16(7-10-23(21)30-24)20-15-27(22-14-17(25)8-9-19(20)22)32(28,29)18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole?
5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole has a molecular weight of 466.56 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfanylethyl)-1,3-benzoxazole is sourced from PubChem (CID 118382714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).