N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide

C19H23N3O7S2 — CID 91415806

IUPACN-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(OC)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C19H23N3O7S2/c1-3-8-30(25,26)20-16-6-5-15(29-2)11-14(16)9-13-4-7-17(18(23)10-13)22-12-19(24)21-31(22,27)28/h4-7,10-12,20-21,23-24H,3,8-9H2,1-2H3
InChIKeyVDKKJKUIHHYNSJ-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.15
Rot. Bonds8

About N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide

N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide (PubChem CID 91415806) has the molecular formula C19H23N3O7S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide
PubChem CID91415806
Molecular FormulaC19H23N3O7S2
Molecular Weight469.54 g/mol
Exact Mass469.10
IUPAC NameN-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(OC)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C19H23N3O7S2/c1-3-8-30(25,26)20-16-6-5-15(29-2)11-14(16)9-13-4-7-17(18(23)10-13)22-12-19(24)21-31(22,27)28/h4-7,10-12,20-21,23-24H,3,8-9H2,1-2H3
InChIKeyVDKKJKUIHHYNSJ-UHFFFAOYSA-N
XLogP2.15
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide with MolForge

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Related Compounds

[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-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91197488
4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
CID 91376646
N-(2,5-dimethoxyphenyl)propane-1-sulfonamide
CID 60640726
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904
4-methoxy-2-(pentylsulfonylamino)benzenesulfonamide
CID 119051423
4-methoxy-2-[(4-methoxyphenyl)methyl]phenol
CID 67461298
N-(2-bromo-4-methoxyphenyl)ethanesulfonamide
CID 171393230
5-methoxy-N-[(1S)-1-phenylpropyl]-2-(propylsulfonylamino)benzamide
CID 58892109
methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate
CID 67529286
N-(2,4-dimethoxyphenyl)-2-phenylethanesulfonamide
CID 110756497
2-amino-N-(2-chloro-4-methoxyphenyl)ethanesulfonamide
CID 96680450

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide (CID 91415806) is N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(OC)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide?
The InChIKey is VDKKJKUIHHYNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S2/c1-3-8-30(25,26)20-16-6-5-15(29-2)11-14(16)9-13-4-7-17(18(23)10-13)22-12-19(24)21-31(22,27)28/h4-7,10-12,20-21,23-24H,3,8-9H2,1-2H3.
What are the key properties of N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide?
N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide has a molecular weight of 469.54 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methoxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 91415806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).