[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C21H24FN3O3S — CID 7499097

IUPAC[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3S/c22-18-6-8-19(9-7-18)23-11-13-24(14-12-23)21(26)17-4-3-5-20(16-17)25-10-1-2-15-29(25,27)28/h3-9,16H,1-2,10-15H2
InChIKeyORCBNLMYNBMELV-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.72
Rot. Bonds3

About [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 7499097) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID7499097
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3S/c22-18-6-8-19(9-7-18)23-11-13-24(14-12-23)21(26)17-4-3-5-20(16-17)25-10-1-2-15-29(25,27)28/h3-9,16H,1-2,10-15H2
InChIKeyORCBNLMYNBMELV-UHFFFAOYSA-N
XLogP2.72
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
CID 7685998
3-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)benzamide
CID 7686047
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55587048
(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
3-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)sulfonylbenzamide
CID 110166635
2-(3-fluorophenyl)thiazinane 1,1-dioxide
CID 82081520
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
CID 34220448

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 7499097) is [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is ORCBNLMYNBMELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-18-6-8-19(9-7-18)23-11-13-24(14-12-23)21(26)17-4-3-5-20(16-17)25-10-1-2-15-29(25,27)28/h3-9,16H,1-2,10-15H2.
What are the key properties of [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dioxothiazinan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 7499097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).