(4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride

C18H30ClN3O3S — CID 155938413

IUPAC(4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride
SMILESCCC[C@H]1COC[C@H]2CN(S(=O)(=O)N(C)Cc3ccccc3)CCN12.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-3-7-17-14-24-15-18-13-20(10-11-21(17)18)25(22,23)19(2)12-16-8-5-4-6-9-16;/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3;1H/t17-,18+;/m0./s1
InChIKeyPPUVBOZEZXWGST-CJRXIRLBSA-N
MW403.98 g/mol
LogP1.97
Rot. Bonds6

About (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride

(4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride (PubChem CID 155938413) has the molecular formula C18H30ClN3O3S and a molecular weight of 403.98 g/mol. Its IUPAC name is (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride
PubChem CID155938413
Molecular FormulaC18H30ClN3O3S
Molecular Weight403.98 g/mol
Exact Mass403.17
IUPAC Name(4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride
SMILESCCC[C@H]1COC[C@H]2CN(S(=O)(=O)N(C)Cc3ccccc3)CCN12.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-3-7-17-14-24-15-18-13-20(10-11-21(17)18)25(22,23)19(2)12-16-8-5-4-6-9-16;/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3;1H/t17-,18+;/m0./s1
InChIKeyPPUVBOZEZXWGST-CJRXIRLBSA-N
XLogP1.97
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride?
The IUPAC name of (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride (CID 155938413) is (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride.
What is the SMILES notation for (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride?
The canonical SMILES for (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride is CCC[C@H]1COC[C@H]2CN(S(=O)(=O)N(C)Cc3ccccc3)CCN12.Cl.
What is the InChIKey of (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride?
The InChIKey is PPUVBOZEZXWGST-CJRXIRLBSA-N. The full InChI is InChI=1S/C18H29N3O3S.ClH/c1-3-7-17-14-24-15-18-13-20(10-11-21(17)18)25(22,23)19(2)12-16-8-5-4-6-9-16;/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3;1H/t17-,18+;/m0./s1.
What are the key properties of (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride?
(4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride is sourced from PubChem (CID 155938413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).