9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one

C12H16ClN3O3S2 — CID 146074098

IUPAC9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
SMILESO=C1NCCN2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC12
InChIInChI=1S/C12H16ClN3O3S2/c13-10-2-3-11(20-10)21(18,19)16-6-1-5-15-7-4-14-12(17)9(15)8-16/h2-3,9H,1,4-8H2,(H,14,17)
InChIKeyPFMFHBWQYJCLOO-UHFFFAOYSA-N
MW349.87 g/mol
LogP0.60
Rot. Bonds2

About 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one

9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one (PubChem CID 146074098) has the molecular formula C12H16ClN3O3S2 and a molecular weight of 349.87 g/mol. Its IUPAC name is 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
PubChem CID146074098
Molecular FormulaC12H16ClN3O3S2
Molecular Weight349.87 g/mol
Exact Mass349.03
IUPAC Name9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
SMILESO=C1NCCN2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC12
InChIInChI=1S/C12H16ClN3O3S2/c13-10-2-3-11(20-10)21(18,19)16-6-1-5-15-7-4-14-12(17)9(15)8-16/h2-3,9H,1,4-8H2,(H,14,17)
InChIKeyPFMFHBWQYJCLOO-UHFFFAOYSA-N
XLogP0.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one with MolForge

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Related Compounds

4-(5-chlorothiophen-2-yl)sulfonyl-3-ethylpiperazin-2-one
CID 63601203
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazin-2-one
CID 110644793
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carbaldehyde
CID 63845902
(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95267954
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]oxolan-2-one
CID 45352473
(9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95143677
1-(5-chlorothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584698
3-azido-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine
CID 172905067
1-(5-chlorothiophen-2-yl)sulfonyl-3-methylidenepiperidine
CID 59324498
1-(5-chlorothiophen-2-yl)sulfonyl-N'-hydroxypiperidine-4-carboximidamide
CID 77039217

Frequently Asked Questions

What is the IUPAC name of 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one (CID 146074098) is 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one is O=C1NCCN2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC12.
What is the InChIKey of 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one?
The InChIKey is PFMFHBWQYJCLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S2/c13-10-2-3-11(20-10)21(18,19)16-6-1-5-15-7-4-14-12(17)9(15)8-16/h2-3,9H,1,4-8H2,(H,14,17).
What are the key properties of 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one?
9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one has a molecular weight of 349.87 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chlorothiophen-2-yl)sulfonyl-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 146074098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).