4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C16H23N3O5S2 — CID 21004961

IUPAC4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCN1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1
InChIInChI=1S/C16H23N3O5S2/c1-16(2)12-25(21,22)19(15(16)20)13-4-6-14(7-5-13)26(23,24)18-10-8-17(3)9-11-18/h4-7H,8-12H2,1-3H3
InChIKeyWRUNPXWOZFOEJJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP0.33
Rot. Bonds3

About 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one

4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 21004961) has the molecular formula C16H23N3O5S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID21004961
Molecular FormulaC16H23N3O5S2
Molecular Weight401.51 g/mol
Exact Mass401.11
IUPAC Name4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCN1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1
InChIInChI=1S/C16H23N3O5S2/c1-16(2)12-25(21,22)19(15(16)20)13-4-6-14(7-5-13)26(23,24)18-10-8-17(3)9-11-18/h4-7H,8-12H2,1-3H3
InChIKeyWRUNPXWOZFOEJJ-UHFFFAOYSA-N
XLogP0.33
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one with MolForge

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Related Compounds

4-[5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]sulfonylpiperazine-1-carbaldehyde
CID 21005548
N-(3,4-dimethylphenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004992
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 146022754
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
1,1-dioxo-2-(4-piperidin-1-ylsulfonylphenyl)-1,2-thiazolidin-3-one
CID 22694442
1-(4-imidazol-1-ylphenyl)sulfonyl-4-methylpiperazine
CID 14664372
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 21004961) is 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one is CN1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1.
What is the InChIKey of 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is WRUNPXWOZFOEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S2/c1-16(2)12-25(21,22)19(15(16)20)13-4-6-14(7-5-13)26(23,24)18-10-8-17(3)9-11-18/h4-7H,8-12H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 401.51 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 21004961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).