(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C22H26N2O3S — CID 155918414

IUPAC(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C22H26N2O3S/c25-28(26,21-10-8-18(9-11-21)17-4-2-1-3-5-17)23-12-13-24-20(14-23)15-27-16-22(24)19-6-7-19/h1-5,8-11,19-20,22H,6-7,12-16H2/t20-,22-/m1/s1
InChIKeyFJHJCVPZTBXKOA-IFMALSPDSA-N
MW398.53 g/mol
LogP2.84
Rot. Bonds4

About (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 155918414) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID155918414
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C22H26N2O3S/c25-28(26,21-10-8-18(9-11-21)17-4-2-1-3-5-17)23-12-13-24-20(14-23)15-27-16-22(24)19-6-7-19/h1-5,8-11,19-20,22H,6-7,12-16H2/t20-,22-/m1/s1
InChIKeyFJHJCVPZTBXKOA-IFMALSPDSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Related Compounds

1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
CID 18440981
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
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(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
CID 155901554
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
(1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133931
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
(4S,9aR)-8-methylsulfonyl-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134702071
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
7-[4-(3-fluorophenyl)phenyl]sulfonyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 171385291
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
1-ethyl-4-(4-phenylphenyl)sulfonylpiperazine
CID 110757634

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 155918414) is (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1.
What is the InChIKey of (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is FJHJCVPZTBXKOA-IFMALSPDSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-28(26,21-10-8-18(9-11-21)17-4-2-1-3-5-17)23-12-13-24-20(14-23)15-27-16-22(24)19-6-7-19/h1-5,8-11,19-20,22H,6-7,12-16H2/t20-,22-/m1/s1.
What are the key properties of (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 398.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 155918414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).