1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione

C15H16N2O6S2 — CID 122245321

IUPAC1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CC3CC2CS3(=O)=O)cc1
InChIInChI=1S/C15H16N2O6S2/c18-14-5-6-15(19)17(14)10-1-3-12(4-2-10)25(22,23)16-8-13-7-11(16)9-24(13,20)21/h1-4,11,13H,5-9H2
InChIKeyPOWFDHFQQFJHDO-UHFFFAOYSA-N
MW384.44 g/mol
LogP-0.10
Rot. Bonds3

About 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione

1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 122245321) has the molecular formula C15H16N2O6S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
PubChem CID122245321
Molecular FormulaC15H16N2O6S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CC3CC2CS3(=O)=O)cc1
InChIInChI=1S/C15H16N2O6S2/c18-14-5-6-15(19)17(14)10-1-3-12(4-2-10)25(22,23)16-8-13-7-11(16)9-24(13,20)21/h1-4,11,13H,5-9H2
InChIKeyPOWFDHFQQFJHDO-UHFFFAOYSA-N
XLogP-0.10
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]-2-methoxybenzamide
CID 122273597
1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 146022754
1-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperidine-2,6-dione
CID 110728255
1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 42347051
1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022875
1-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]pyrrolidine-2,5-dione
CID 917152
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CID 22695550
1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 119103832
1-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 110350788
1-[4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 110415887
4-(2,5-dioxopyrrolidin-1-yl)-N-phenylbenzenesulfonamide
CID 867577
1-[4-[[(4S)-2-amino-4-phenyl-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 86272936

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione (CID 122245321) is 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CC3CC2CS3(=O)=O)cc1.
What is the InChIKey of 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is POWFDHFQQFJHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S2/c18-14-5-6-15(19)17(14)10-1-3-12(4-2-10)25(22,23)16-8-13-7-11(16)9-24(13,20)21/h1-4,11,13H,5-9H2.
What are the key properties of 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione?
1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 384.44 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122245321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).