2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H21FN4O6S2 — CID 175973950

IUPAC2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)(=O)N1CCC[C@H](NCc2cccc(O)c2C2NS(=O)(=O)N(F)C2=O)C1
InChIInChI=1S/C15H21FN4O6S2/c1-27(23,24)19-7-3-5-11(9-19)17-8-10-4-2-6-12(21)13(10)14-15(22)20(16)28(25,26)18-14/h2,4,6,11,14,17-18,21H,3,5,7-9H2,1H3/t11-,14?/m0/s1
InChIKeyWFMDJWOSVGSORT-ZSOXZCCMSA-N
MW436.49 g/mol
LogP-0.49
Rot. Bonds5

About 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 175973950) has the molecular formula C15H21FN4O6S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID175973950
Molecular FormulaC15H21FN4O6S2
Molecular Weight436.49 g/mol
Exact Mass436.09
IUPAC Name2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)(=O)N1CCC[C@H](NCc2cccc(O)c2C2NS(=O)(=O)N(F)C2=O)C1
InChIInChI=1S/C15H21FN4O6S2/c1-27(23,24)19-7-3-5-11(9-19)17-8-10-4-2-6-12(21)13(10)14-15(22)20(16)28(25,26)18-14/h2,4,6,11,14,17-18,21H,3,5,7-9H2,1H3/t11-,14?/m0/s1
InChIKeyWFMDJWOSVGSORT-ZSOXZCCMSA-N
XLogP-0.49
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]phenol
CID 43628772
N-[[2-(methylamino)phenyl]methyl]-1-methylsulfonylpyrrolidin-3-amine
CID 138020894
N-[(5-ethylfuran-2-yl)methyl]-1-methylsulfonylpiperidin-3-amine
CID 75426807
(3R)-N-(1-benzothiophen-2-ylmethyl)-1-methylsulfonylpiperidin-3-amine
CID 97224296
N-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 47941634
3-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 47958214
N-[(2,3-difluorophenyl)methyl]-1-methylpiperidin-3-amine
CID 63667562
1-methylsulfonyl-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-3-amine
CID 47982910
N-ethyl-1-methylsulfonylazepan-3-amine
CID 121359011
N-[(3-chloro-2-fluorophenyl)methyl]-1-methylpiperidin-3-amine
CID 115695883
5-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]thiophene-2-carboxylic acid
CID 119182612
1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 47743658

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 175973950) is 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CS(=O)(=O)N1CCC[C@H](NCc2cccc(O)c2C2NS(=O)(=O)N(F)C2=O)C1.
What is the InChIKey of 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WFMDJWOSVGSORT-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H21FN4O6S2/c1-27(23,24)19-7-3-5-11(9-19)17-8-10-4-2-6-12(21)13(10)14-15(22)20(16)28(25,26)18-14/h2,4,6,11,14,17-18,21H,3,5,7-9H2,1H3/t11-,14?/m0/s1.
What are the key properties of 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 436.49 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-hydroxy-6-[[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 175973950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).