1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide

C18H21N3O6S2 — CID 59850298

IUPAC1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)Cc1ccccc1Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C18H21N3O6S2/c1-20(2)28(24,25)12-15-6-4-3-5-14(15)9-13-7-8-16(17(22)10-13)21-11-18(23)19-29(21,26)27/h3-8,10,22H,9,11-12H2,1-2H3,(H,19,23)
InChIKeyFZTQKLVYJOHKCY-UHFFFAOYSA-N
MW439.52 g/mol
LogP0.56
Rot. Bonds6

About 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide

1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide (PubChem CID 59850298) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide
PubChem CID59850298
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Name1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)Cc1ccccc1Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C18H21N3O6S2/c1-20(2)28(24,25)12-15-6-4-3-5-14(15)9-13-7-8-16(17(22)10-13)21-11-18(23)19-29(21,26)27/h3-8,10,22H,9,11-12H2,1-2H3,(H,19,23)
InChIKeyFZTQKLVYJOHKCY-UHFFFAOYSA-N
XLogP0.56
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide (CID 59850298) is 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)Cc1ccccc1Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is FZTQKLVYJOHKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-20(2)28(24,25)12-15-6-4-3-5-14(15)9-13-7-8-16(17(22)10-13)21-11-18(23)19-29(21,26)27/h3-8,10,22H,9,11-12H2,1-2H3,(H,19,23).
What are the key properties of 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide?
1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 439.52 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 59850298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).