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

C18H20N4O3S — CID 154506875

IUPAC2-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2c(c1)NC(=O)CC1CNCCN21
InChIInChI=1S/C18H20N4O3S/c19-26(24,25)17-4-2-1-3-14(17)12-5-6-16-15(9-12)21-18(23)10-13-11-20-7-8-22(13)16/h1-6,9,13,20H,7-8,10-11H2,(H,21,23)(H2,19,24,25)
InChIKeyQPEKKRRAMGWFTN-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.12
Rot. Bonds2

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

2-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide (PubChem CID 154506875) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide
PubChem CID154506875
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2c(c1)NC(=O)CC1CNCCN21
InChIInChI=1S/C18H20N4O3S/c19-26(24,25)17-4-2-1-3-14(17)12-5-6-16-15(9-12)21-18(23)10-13-11-20-7-8-22(13)16/h1-6,9,13,20H,7-8,10-11H2,(H,21,23)(H2,19,24,25)
InChIKeyQPEKKRRAMGWFTN-UHFFFAOYSA-N
XLogP1.12
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 67248253
10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 67250200
10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 67248078
8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 53240726
(4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 66769854
9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
CID 105357267
7,8-dichloro-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
CID 162434303
2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline;dihydrochloride
CID 142652132
2-[1-(5-carbamimidoyl-2-hydroxyphenyl)piperazin-2-yl]-2-cyclohexyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 135960694
1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-8-carbonitrile
CID 162434267
9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720830

Frequently Asked Questions

What is the IUPAC name of 2-(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-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide (CID 154506875) is 2-(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-(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-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2c(c1)NC(=O)CC1CNCCN21.
What is the InChIKey of 2-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide?
The InChIKey is QPEKKRRAMGWFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c19-26(24,25)17-4-2-1-3-14(17)12-5-6-16-15(9-12)21-18(23)10-13-11-20-7-8-22(13)16/h1-6,9,13,20H,7-8,10-11H2,(H,21,23)(H2,19,24,25).
What are the key properties of 2-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide?
2-(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 372.45 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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 154506875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).