9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one

C19H29N3O4S — CID 154579942

IUPAC9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
SMILESCCc1ccccc1S(=O)(=O)N1CCCN2CCN(CCOC)C(=O)C2C1
InChIInChI=1S/C19H29N3O4S/c1-3-16-7-4-5-8-18(16)27(24,25)22-10-6-9-20-11-12-21(13-14-26-2)19(23)17(20)15-22/h4-5,7-8,17H,3,6,9-15H2,1-2H3
InChIKeyITCBGBFLFJGEHY-UHFFFAOYSA-N
MW395.53 g/mol
LogP0.80
Rot. Bonds6

About 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one

9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one (PubChem CID 154579942) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
PubChem CID154579942
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
SMILESCCc1ccccc1S(=O)(=O)N1CCCN2CCN(CCOC)C(=O)C2C1
InChIInChI=1S/C19H29N3O4S/c1-3-16-7-4-5-8-18(16)27(24,25)22-10-6-9-20-11-12-21(13-14-26-2)19(23)17(20)15-22/h4-5,7-8,17H,3,6,9-15H2,1-2H3
InChIKeyITCBGBFLFJGEHY-UHFFFAOYSA-N
XLogP0.80
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one (CID 154579942) is 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one is CCc1ccccc1S(=O)(=O)N1CCCN2CCN(CCOC)C(=O)C2C1.
What is the InChIKey of 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
The InChIKey is ITCBGBFLFJGEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-3-16-7-4-5-8-18(16)27(24,25)22-10-6-9-20-11-12-21(13-14-26-2)19(23)17(20)15-22/h4-5,7-8,17H,3,6,9-15H2,1-2H3.
What are the key properties of 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one has a molecular weight of 395.53 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 154579942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).