N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H17FN2O5S — CID 7564780

IUPACN-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C1C[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)CN1c1cccc(F)c1
InChIInChI=1S/C18H17FN2O5S/c19-12-2-1-3-14(8-12)21-11-13(9-18(21)22)20-27(23,24)15-4-5-16-17(10-15)26-7-6-25-16/h1-5,8,10,13,20H,6-7,9,11H2/t13-/m0/s1
InChIKeyDZDWJGKQPBSNHN-ZDUSSCGKSA-N
MW392.41 g/mol
LogP1.68
Rot. Bonds4

About N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 7564780) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID7564780
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC NameN-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C1C[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)CN1c1cccc(F)c1
InChIInChI=1S/C18H17FN2O5S/c19-12-2-1-3-14(8-12)21-11-13(9-18(21)22)20-27(23,24)15-4-5-16-17(10-15)26-7-6-25-16/h1-5,8,10,13,20H,6-7,9,11H2/t13-/m0/s1
InChIKeyDZDWJGKQPBSNHN-ZDUSSCGKSA-N
XLogP1.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43971438
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26918874
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7564634
4-fluoro-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 7564615
4-fluoro-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 7564806
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide
CID 7564571
N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243785
4-bromo-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 7564804
4-chloro-N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 7564803
3,4-dimethoxy-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzenesulfonamide
CID 16829562
4-chloro-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 16829572
N-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243774

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 7564780) is N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C1C[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)CN1c1cccc(F)c1.
What is the InChIKey of N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is DZDWJGKQPBSNHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c19-12-2-1-3-14(8-12)21-11-13(9-18(21)22)20-27(23,24)15-4-5-16-17(10-15)26-7-6-25-16/h1-5,8,10,13,20H,6-7,9,11H2/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 392.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 7564780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).