3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide

C20H19FN4O5S — CID 140817445

IUPAC3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide
SMILES[2H][C@]1(N2Cc3c(NCc4cccc(S(N)(=O)=O)c4F)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C20H19FN4O5S/c21-18-11(3-1-6-16(18)31(22,29)30)9-23-14-5-2-4-12-13(14)10-25(20(12)28)15-7-8-17(26)24-19(15)27/h1-6,15,23H,7-10H2,(H2,22,29,30)(H,24,26,27)/t15-/m0/s1/i15D
InChIKeyLAUXSHZGAQMDLT-IPAYDBEPSA-N
MW447.47 g/mol
LogP0.85
Rot. Bonds5

About 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide

3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide (PubChem CID 140817445) has the molecular formula C20H19FN4O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide
PubChem CID140817445
Molecular FormulaC20H19FN4O5S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide
SMILES[2H][C@]1(N2Cc3c(NCc4cccc(S(N)(=O)=O)c4F)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C20H19FN4O5S/c21-18-11(3-1-6-16(18)31(22,29)30)9-23-14-5-2-4-12-13(14)10-25(20(12)28)15-7-8-17(26)24-19(15)27/h1-6,15,23H,7-10H2,(H2,22,29,30)(H,24,26,27)/t15-/m0/s1/i15D
InChIKeyLAUXSHZGAQMDLT-IPAYDBEPSA-N
XLogP0.85
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide with MolForge

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Related Compounds

(3R)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817786
(3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817979
3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817756
3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817766
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817361
3-deuterio-3-[7-[(3,5-dimethoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817986
3-deuterio-3-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817870
(3S)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817618
(3R)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817643
2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate
CID 140817422

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide (CID 140817445) is 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide is [2H][C@]1(N2Cc3c(NCc4cccc(S(N)(=O)=O)c4F)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is LAUXSHZGAQMDLT-IPAYDBEPSA-N. The full InChI is InChI=1S/C20H19FN4O5S/c21-18-11(3-1-6-16(18)31(22,29)30)9-23-14-5-2-4-12-13(14)10-25(20(12)28)15-7-8-17(26)24-19(15)27/h1-6,15,23H,7-10H2,(H2,22,29,30)(H,24,26,27)/t15-/m0/s1/i15D.
What are the key properties of 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide?
3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 447.47 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 140817445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).