ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate

C17H23N3O7S2 — CID 21004692

IUPACethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)CC1
InChIInChI=1S/C17H23N3O7S2/c1-3-27-17(22)18-7-9-19(10-8-18)29(25,26)15-5-4-14(12-13(15)2)20-16(21)6-11-28(20,23)24/h4-5,12H,3,6-11H2,1-2H3
InChIKeySRDRCRLFLIRIRF-UHFFFAOYSA-N
MW445.52 g/mol
LogP0.52
Rot. Bonds4

About ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 21004692) has the molecular formula C17H23N3O7S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID21004692
Molecular FormulaC17H23N3O7S2
Molecular Weight445.52 g/mol
Exact Mass445.10
IUPAC Nameethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)CC1
InChIInChI=1S/C17H23N3O7S2/c1-3-27-17(22)18-7-9-19(10-8-18)29(25,26)15-5-4-14(12-13(15)2)20-16(21)6-11-28(20,23)24/h4-5,12H,3,6-11H2,1-2H3
InChIKeySRDRCRLFLIRIRF-UHFFFAOYSA-N
XLogP0.52
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

2-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22695035
2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonyl chloride
CID 16641363
N-(2-hydroxy-2-methylpropyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 110306768
ethyl 4-[[4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 22694953
2-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 20897639
ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 55565612
N-(2-ethoxyphenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694559
N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995582
N-(2-fluorophenyl)-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694548
2-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995574
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
ethyl 4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 91669968

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate (CID 21004692) is ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)CC1.
What is the InChIKey of ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is SRDRCRLFLIRIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S2/c1-3-27-17(22)18-7-9-19(10-8-18)29(25,26)15-5-4-14(12-13(15)2)20-16(21)6-11-28(20,23)24/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 21004692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).