4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde

C17H23N3O7S2 — CID 21005548

IUPAC4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde
SMILESCOc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H23N3O7S2/c1-17(2)11-28(23,24)20(16(17)22)13-4-5-14(27-3)15(10-13)29(25,26)19-8-6-18(12-21)7-9-19/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyFDBCZZNWXMWFSW-UHFFFAOYSA-N
MW445.52 g/mol
LogP-0.14
Rot. Bonds5

About 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde

4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde (PubChem CID 21005548) has the molecular formula C17H23N3O7S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde
PubChem CID21005548
Molecular FormulaC17H23N3O7S2
Molecular Weight445.52 g/mol
Exact Mass445.10
IUPAC Name4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde
SMILESCOc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H23N3O7S2/c1-17(2)11-28(23,24)20(16(17)22)13-4-5-14(27-3)15(10-13)29(25,26)19-8-6-18(12-21)7-9-19/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyFDBCZZNWXMWFSW-UHFFFAOYSA-N
XLogP-0.14
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methoxyphenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 21005559
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N,N-diethyl-2-methoxybenzenesulfonamide
CID 21005562
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 21005568
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 21005552
N-[2-(diethylamino)-2-methylpropyl]-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxybenzenesulfonamide
CID 21005619
4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 21004961
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 21005585
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxybenzenesulfonamide
CID 21005618
4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758854
4-(2,4-dimethoxy-3-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758691
2-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 21005420
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde (CID 21005548) is 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde is COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde?
The InChIKey is FDBCZZNWXMWFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S2/c1-17(2)11-28(23,24)20(16(17)22)13-4-5-14(27-3)15(10-13)29(25,26)19-8-6-18(12-21)7-9-19/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde?
4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde has a molecular weight of 445.52 g/mol, XLogP of -0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 21005548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).