5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide

C23H19FN2O4S2 — CID 168878098

IUPAC5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
SMILESCc1ccc(S(=O)(=O)N2c3[nH]c4cccc(F)c4c3C(c3ccccc3)CS2(=O)=O)cc1
InChIInChI=1S/C23H19FN2O4S2/c1-15-10-12-17(13-11-15)32(29,30)26-23-21(22-19(24)8-5-9-20(22)25-23)18(14-31(26,27)28)16-6-3-2-4-7-16/h2-13,18,25H,14H2,1H3
InChIKeySTXSDDVJDYMUOZ-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.29
Rot. Bonds3

About 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide

5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide (PubChem CID 168878098) has the molecular formula C23H19FN2O4S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide.

Molecular Properties

Compound Name5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
PubChem CID168878098
Molecular FormulaC23H19FN2O4S2
Molecular Weight470.55 g/mol
Exact Mass470.08
IUPAC Name5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
SMILESCc1ccc(S(=O)(=O)N2c3[nH]c4cccc(F)c4c3C(c3ccccc3)CS2(=O)=O)cc1
InChIInChI=1S/C23H19FN2O4S2/c1-15-10-12-17(13-11-15)32(29,30)26-23-21(22-19(24)8-5-9-20(22)25-23)18(14-31(26,27)28)16-6-3-2-4-7-16/h2-13,18,25H,14H2,1H3
InChIKeySTXSDDVJDYMUOZ-UHFFFAOYSA-N
XLogP4.29
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
CID 168878096
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide
CID 168878079
4,5-bis(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyridin-6-one
CID 155907206
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 101493504
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
1-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 71535777
3-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrole
CID 135020021
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole
CID 139095266

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide?
The IUPAC name of 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide (CID 168878098) is 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide.
What is the SMILES notation for 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide?
The canonical SMILES for 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide is Cc1ccc(S(=O)(=O)N2c3[nH]c4cccc(F)c4c3C(c3ccccc3)CS2(=O)=O)cc1.
What is the InChIKey of 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide?
The InChIKey is STXSDDVJDYMUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S2/c1-15-10-12-17(13-11-15)32(29,30)26-23-21(22-19(24)8-5-9-20(22)25-23)18(14-31(26,27)28)16-6-3-2-4-7-16/h2-13,18,25H,14H2,1H3.
What are the key properties of 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide?
5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide has a molecular weight of 470.55 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-4,9-dihydro-3H-thiazino[3,4-b]indole 2,2-dioxide is sourced from PubChem (CID 168878098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).