2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide

C22H28FN3O4S2 — CID 39776131

IUPAC2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H28FN3O4S2/c1-17-16-22(18(2)15-21(17)26-9-3-4-14-31(26,27)28)32(29,30)25-12-10-24(11-13-25)20-7-5-19(23)6-8-20/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKeyFWDANNANZORQMM-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.88
Rot. Bonds4

About 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide (PubChem CID 39776131) has the molecular formula C22H28FN3O4S2 and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
PubChem CID39776131
Molecular FormulaC22H28FN3O4S2
Molecular Weight481.62 g/mol
Exact Mass481.15
IUPAC Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H28FN3O4S2/c1-17-16-22(18(2)15-21(17)26-9-3-4-14-31(26,27)28)32(29,30)25-12-10-24(11-13-25)20-7-5-19(23)6-8-20/h5-8,15-16H,3-4,9-14H2,1-2H3
InChIKeyFWDANNANZORQMM-UHFFFAOYSA-N
XLogP2.88
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776177
4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
CID 39776053
1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 39776055
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184061
2-[4-(2,3-dihydroindol-1-ylsulfonyl)-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776233
N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-4-fluorobenzenesulfonamide
CID 112505593
4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 39776073
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 6464219
N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776210
4-(1,1-dioxothiazinan-2-yl)-N-(3-methoxyphenyl)-2,5-dimethylbenzenesulfonamide
CID 39776296
4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 39776373
1-(3,4-dichlorophenyl)-4-(5-fluoro-2-methylphenyl)sulfonylpiperazine
CID 3456966

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide (CID 39776131) is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide is Cc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)cc1N1CCCCS1(=O)=O.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide?
The InChIKey is FWDANNANZORQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S2/c1-17-16-22(18(2)15-21(17)26-9-3-4-14-31(26,27)28)32(29,30)25-12-10-24(11-13-25)20-7-5-19(23)6-8-20/h5-8,15-16H,3-4,9-14H2,1-2H3.
What are the key properties of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide?
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide has a molecular weight of 481.62 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide is sourced from PubChem (CID 39776131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).