4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde

C17H25N3O5S2 — CID 39776053

IUPAC4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
SMILESCc1cc(S(=O)(=O)N2CCN(C=O)CC2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C17H25N3O5S2/c1-14-12-17(27(24,25)19-8-6-18(13-21)7-9-19)15(2)11-16(14)20-5-3-4-10-26(20,22)23/h11-13H,3-10H2,1-2H3
InChIKeyDLOZCLXPNUVORR-UHFFFAOYSA-N
MW415.54 g/mol
LogP0.70
Rot. Bonds4

About 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde

4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde (PubChem CID 39776053) has the molecular formula C17H25N3O5S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
PubChem CID39776053
Molecular FormulaC17H25N3O5S2
Molecular Weight415.54 g/mol
Exact Mass415.12
IUPAC Name4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde
SMILESCc1cc(S(=O)(=O)N2CCN(C=O)CC2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C17H25N3O5S2/c1-14-12-17(27(24,25)19-8-6-18(13-21)7-9-19)15(2)11-16(14)20-5-3-4-10-26(20,22)23/h11-13H,3-10H2,1-2H3
InChIKeyDLOZCLXPNUVORR-UHFFFAOYSA-N
XLogP0.70
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 39776055
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
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
4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758854
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 110758889
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
N-(4-acetylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 39776332
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)methyl]benzenesulfonamide
CID 39776143

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde (CID 39776053) is 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde is Cc1cc(S(=O)(=O)N2CCN(C=O)CC2)c(C)cc1N1CCCCS1(=O)=O.
What is the InChIKey of 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde?
The InChIKey is DLOZCLXPNUVORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S2/c1-14-12-17(27(24,25)19-8-6-18(13-21)7-9-19)15(2)11-16(14)20-5-3-4-10-26(20,22)23/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde?
4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde has a molecular weight of 415.54 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 39776053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).