3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine

C20H25N3O3S — CID 155902200

IUPAC3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine
SMILESCOc1ccccc1S(=O)(=O)N1CCN2Cc3ccccc3N(C)CC2C1
InChIInChI=1S/C20H25N3O3S/c1-21-14-17-15-23(27(24,25)20-10-6-5-9-19(20)26-2)12-11-22(17)13-16-7-3-4-8-18(16)21/h3-10,17H,11-15H2,1-2H3
InChIKeyMWDQYQWMLJZQQU-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.02
Rot. Bonds3

About 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine

3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine (PubChem CID 155902200) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine
PubChem CID155902200
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine
SMILESCOc1ccccc1S(=O)(=O)N1CCN2Cc3ccccc3N(C)CC2C1
InChIInChI=1S/C20H25N3O3S/c1-21-14-17-15-23(27(24,25)20-10-6-5-9-19(20)26-2)12-11-22(17)13-16-7-3-4-8-18(16)21/h3-10,17H,11-15H2,1-2H3
InChIKeyMWDQYQWMLJZQQU-UHFFFAOYSA-N
XLogP2.02
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine?
The IUPAC name of 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine (CID 155902200) is 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine.
What is the SMILES notation for 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine?
The canonical SMILES for 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine is COc1ccccc1S(=O)(=O)N1CCN2Cc3ccccc3N(C)CC2C1.
What is the InChIKey of 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine?
The InChIKey is MWDQYQWMLJZQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-21-14-17-15-23(27(24,25)20-10-6-5-9-19(20)26-2)12-11-22(17)13-16-7-3-4-8-18(16)21/h3-10,17H,11-15H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine?
3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine has a molecular weight of 387.51 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)sulfonyl-6-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzodiazepine is sourced from PubChem (CID 155902200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).