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

C14H11F2N3O6S2 — CID 166165270

IUPAC4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide
SMILESO=C1CN(c2c(O)cc(NS(=O)(=O)c3ccc(F)cc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C14H11F2N3O6S2/c15-8-1-3-10(4-2-8)26(22,23)17-9-5-11(16)14(12(20)6-9)19-7-13(21)18-27(19,24)25/h1-6,17,20H,7H2,(H,18,21)
InChIKeyHYCQYKYIXKYHFB-UHFFFAOYSA-N
MW419.39 g/mol
LogP0.65
Rot. Bonds4

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

4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide (PubChem CID 166165270) has the molecular formula C14H11F2N3O6S2 and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide
PubChem CID166165270
Molecular FormulaC14H11F2N3O6S2
Molecular Weight419.39 g/mol
Exact Mass419.01
IUPAC Name4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide
SMILESO=C1CN(c2c(O)cc(NS(=O)(=O)c3ccc(F)cc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C14H11F2N3O6S2/c15-8-1-3-10(4-2-8)26(22,23)17-9-5-11(16)14(12(20)6-9)19-7-13(21)18-27(19,24)25/h1-6,17,20H,7H2,(H,18,21)
InChIKeyHYCQYKYIXKYHFB-UHFFFAOYSA-N
XLogP0.65
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 166165203
5-[2-fluoro-6-hydroxy-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170337946
5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170405995
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-[4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242184
5-[2-fluoro-6-hydroxy-4-[[4-(3-methylbutylamino)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170409704
N-[2-fluoro-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]phenyl]cyclopropanesulfonamide
CID 168900484
N-[6-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-pyridinyl]cyclopropanesulfonamide
CID 168900521
4-fluoro-N-(4-hydroxyphenyl)benzenesulfonamide
CID 764850
5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171565036
5-[2-fluoro-6-hydroxy-4-[[[(3R)-1-methylsulfinylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170052861
4-fluoro-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
CID 7526330

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide (CID 166165270) is 4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide is O=C1CN(c2c(O)cc(NS(=O)(=O)c3ccc(F)cc3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide?
The InChIKey is HYCQYKYIXKYHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O6S2/c15-8-1-3-10(4-2-8)26(22,23)17-9-5-11(16)14(12(20)6-9)19-7-13(21)18-27(19,24)25/h1-6,17,20H,7H2,(H,18,21).
What are the key properties of 4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide?
4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 419.39 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166165270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).