2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide

C18H19FN4O3S — CID 53240924

IUPAC2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide
SMILESO=C1CC2CNCCN2c2ccc(NS(=O)(=O)c3ccccc3F)cc2N1
InChIInChI=1S/C18H19FN4O3S/c19-14-3-1-2-4-17(14)27(25,26)22-12-5-6-16-15(9-12)21-18(24)10-13-11-20-7-8-23(13)16/h1-6,9,13,20,22H,7-8,10-11H2,(H,21,24)
InChIKeySFDXNIDGFDDEBV-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.75
Rot. Bonds3

About 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide

2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide (PubChem CID 53240924) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide
PubChem CID53240924
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide
SMILESO=C1CC2CNCCN2c2ccc(NS(=O)(=O)c3ccccc3F)cc2N1
InChIInChI=1S/C18H19FN4O3S/c19-14-3-1-2-4-17(14)27(25,26)22-12-5-6-16-15(9-12)21-18(24)10-13-11-20-7-8-23(13)16/h1-6,9,13,20,22H,7-8,10-11H2,(H,21,24)
InChIKeySFDXNIDGFDDEBV-UHFFFAOYSA-N
XLogP1.75
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide (CID 53240924) is 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide is O=C1CC2CNCCN2c2ccc(NS(=O)(=O)c3ccccc3F)cc2N1.
What is the InChIKey of 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide?
The InChIKey is SFDXNIDGFDDEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c19-14-3-1-2-4-17(14)27(25,26)22-12-5-6-16-15(9-12)21-18(24)10-13-11-20-7-8-23(13)16/h1-6,9,13,20,22H,7-8,10-11H2,(H,21,24).
What are the key properties of 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide?
2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide has a molecular weight of 390.44 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide is sourced from PubChem (CID 53240924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).