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

C16H16FN3O8S2 — CID 166165203

IUPACN-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)cc1OC
InChIInChI=1S/C16H16FN3O8S2/c1-27-13-4-3-10(7-14(13)28-2)29(23,24)18-9-5-11(17)16(12(21)6-9)20-8-15(22)19-30(20,25)26/h3-7,18,21H,8H2,1-2H3,(H,19,22)
InChIKeyFEBFKGNCIXJUIE-UHFFFAOYSA-N
MW461.45 g/mol
LogP0.53
Rot. Bonds6

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

N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 166165203) has the molecular formula C16H16FN3O8S2 and a molecular weight of 461.45 g/mol. Its IUPAC name is N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID166165203
Molecular FormulaC16H16FN3O8S2
Molecular Weight461.45 g/mol
Exact Mass461.04
IUPAC NameN-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)cc1OC
InChIInChI=1S/C16H16FN3O8S2/c1-27-13-4-3-10(7-14(13)28-2)29(23,24)18-9-5-11(17)16(12(21)6-9)20-8-15(22)19-30(20,25)26/h3-7,18,21H,8H2,1-2H3,(H,19,22)
InChIKeyFEBFKGNCIXJUIE-UHFFFAOYSA-N
XLogP0.53
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
N-(3,5-dimethylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 4828069
3,4-dimethoxy-N-(2-oxo-1,3-dihydroindol-5-yl)benzenesulfonamide
CID 18570747
5-[2-fluoro-6-hydroxy-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170407099
5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171990974
3,4-dimethoxy-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855211
3,4-dimethoxy-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532732
3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
CID 16830297
5-[2-fluoro-6-hydroxy-4-[5-(4-methylsulfonylpiperazine-1-carbonyl)furan-2-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176897045
4-methoxy-N-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 3876115
N-[3-(methanesulfonamido)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 25331173
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide (CID 166165203) is N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)cc1OC.
What is the InChIKey of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is FEBFKGNCIXJUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O8S2/c1-27-13-4-3-10(7-14(13)28-2)29(23,24)18-9-5-11(17)16(12(21)6-9)20-8-15(22)19-30(20,25)26/h3-7,18,21H,8H2,1-2H3,(H,19,22).
What are the key properties of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide?
N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 461.45 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 166165203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).