ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C23H33N5O12S4 — CID 172738448

IUPACethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCN.CCS(=O)(=O)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.CS(=O)(=O)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C11H14N2O6S2.C10H12N2O6S2.C2H7N/c1-2-20(16,17)7-8-3-4-9(10(14)5-8)13-6-11(15)12-21(13,18)19;1-19(15,16)6-7-2-3-8(9(13)4-7)12-5-10(14)11-20(12,17)18;1-2-3/h3-5,14H,2,6-7H2,1H3,(H,12,15);2-4,13H,5-6H2,1H3,(H,11,14);2-3H2,1H3
InChIKeyITMZPTJUMCIZNU-UHFFFAOYSA-N
MW699.81 g/mol
LogP-1.41
Rot. Bonds7

About ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 172738448) has the molecular formula C23H33N5O12S4 and a molecular weight of 699.81 g/mol. Its IUPAC name is ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Nameethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID172738448
Molecular FormulaC23H33N5O12S4
Molecular Weight699.81 g/mol
Exact Mass699.10
IUPAC Nameethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCN.CCS(=O)(=O)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.CS(=O)(=O)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C11H14N2O6S2.C10H12N2O6S2.C2H7N/c1-2-20(16,17)7-8-3-4-9(10(14)5-8)13-6-11(15)12-21(13,18)19;1-19(15,16)6-7-2-3-8(9(13)4-7)12-5-10(14)11-20(12,17)18;1-2-3/h3-5,14H,2,6-7H2,1H3,(H,12,15);2-4,13H,5-6H2,1H3,(H,11,14);2-3H2,1H3
InChIKeyITMZPTJUMCIZNU-UHFFFAOYSA-N
XLogP-1.41
TPSA267.72 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 172738448) is ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCN.CCS(=O)(=O)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.CS(=O)(=O)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.
What is the InChIKey of ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ITMZPTJUMCIZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S2.C10H12N2O6S2.C2H7N/c1-2-20(16,17)7-8-3-4-9(10(14)5-8)13-6-11(15)12-21(13,18)19;1-19(15,16)6-7-2-3-8(9(13)4-7)12-5-10(14)11-20(12,17)18;1-2-3/h3-5,14H,2,6-7H2,1H3,(H,12,15);2-4,13H,5-6H2,1H3,(H,11,14);2-3H2,1H3.
What are the key properties of ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 699.81 g/mol, XLogP of -1.41, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;5-[4-(ethylsulfonylmethyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(methylsulfonylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 172738448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).