[4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide

C18H21N3O6S2 — CID 90937223

IUPAC[4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
SMILESCCc1ccc(CS(N)(=O)=O)c(Cc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)c1
InChIInChI=1S/C18H21N3O6S2/c1-2-12-3-5-14(11-28(19,24)25)15(7-12)8-13-4-6-16(17(22)9-13)21-10-18(23)20-29(21,26)27/h3-7,9-10,20,22-23H,2,8,11H2,1H3,(H2,19,24,25)
InChIKeyGCCRHIWRLGAKSU-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.35
Rot. Bonds6

About [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide

[4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide (PubChem CID 90937223) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
PubChem CID90937223
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Name[4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
SMILESCCc1ccc(CS(N)(=O)=O)c(Cc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)c1
InChIInChI=1S/C18H21N3O6S2/c1-2-12-3-5-14(11-28(19,24)25)15(7-12)8-13-4-6-16(17(22)9-13)21-10-18(23)20-29(21,26)27/h3-7,9-10,20,22-23H,2,8,11H2,1H3,(H2,19,24,25)
InChIKeyGCCRHIWRLGAKSU-UHFFFAOYSA-N
XLogP1.35
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90884599
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248
N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl]methanesulfonamide
CID 90736194
5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91511346
5-[2-hydroxy-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylbenzonitrile
CID 91240558
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010
[6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate
CID 91019997
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 123399069
5-[2-hydroxy-4-(1,3-thiazol-2-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91016800
5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90789763
5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90895549

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
The IUPAC name of [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide (CID 90937223) is [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide is CCc1ccc(CS(N)(=O)=O)c(Cc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)c1.
What is the InChIKey of [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
The InChIKey is GCCRHIWRLGAKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-2-12-3-5-14(11-28(19,24)25)15(7-12)8-13-4-6-16(17(22)9-13)21-10-18(23)20-29(21,26)27/h3-7,9-10,20,22-23H,2,8,11H2,1H3,(H2,19,24,25).
What are the key properties of [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
[4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide has a molecular weight of 439.52 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90937223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).