1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone

C18H27N3O5S2 — CID 39776055

IUPAC1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc(C)c(N3CCCCS3(=O)=O)cc2C)CC1
InChIInChI=1S/C18H27N3O5S2/c1-14-13-18(28(25,26)20-9-7-19(8-10-20)16(3)22)15(2)12-17(14)21-6-4-5-11-27(21,23)24/h12-13H,4-11H2,1-3H3
InChIKeyYWUCAFMCCPVYDM-UHFFFAOYSA-N
MW429.56 g/mol
LogP1.09
Rot. Bonds3

About 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone

1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 39776055) has the molecular formula C18H27N3O5S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID39776055
Molecular FormulaC18H27N3O5S2
Molecular Weight429.56 g/mol
Exact Mass429.14
IUPAC Name1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc(C)c(N3CCCCS3(=O)=O)cc2C)CC1
InChIInChI=1S/C18H27N3O5S2/c1-14-13-18(28(25,26)20-9-7-19(8-10-20)16(3)22)15(2)12-17(14)21-6-4-5-11-27(21,23)24/h12-13H,4-11H2,1-3H3
InChIKeyYWUCAFMCCPVYDM-UHFFFAOYSA-N
XLogP1.09
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
CID 39776053
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776131
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776177
N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776332
1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
CID 7685873
2-[4-(2,3-dihydroindol-1-ylsulfonyl)-2,5-dimethylphenyl]thiazinane 1,1-dioxide
CID 39776233
N-cycloheptyl-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776210
1-[4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazin-1-yl]ethanone
CID 110758890
4-(1,1-dioxothiazinan-2-yl)-N-[(2-fluorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 39776073
4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 39776373
4-(1,1-dioxothiazinan-2-yl)-N-(3-methoxyphenyl)-2,5-dimethylbenzenesulfonamide
CID 39776296
6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one
CID 100830319

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone (CID 39776055) is 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2cc(C)c(N3CCCCS3(=O)=O)cc2C)CC1.
What is the InChIKey of 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is YWUCAFMCCPVYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S2/c1-14-13-18(28(25,26)20-9-7-19(8-10-20)16(3)22)15(2)12-17(14)21-6-4-5-11-27(21,23)24/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone?
1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 429.56 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 39776055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).