(2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one

C15H20N2O4S — CID 10871045

IUPAC(2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one
SMILESC[C@H]1CN(C)C(=O)[C@]2(C)C[C@H](S(=O)(=O)c3ccccc3)ON12
InChIInChI=1S/C15H20N2O4S/c1-11-10-16(3)14(18)15(2)9-13(21-17(11)15)22(19,20)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/t11-,13-,15-/m0/s1
InChIKeyAYOKKGHKNUHFSL-WHOFXGATSA-N
MW324.40 g/mol
LogP1.04
Rot. Bonds2

About (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one

(2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one (PubChem CID 10871045) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one.

Molecular Properties

Compound Name(2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one
PubChem CID10871045
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one
SMILESC[C@H]1CN(C)C(=O)[C@]2(C)C[C@H](S(=O)(=O)c3ccccc3)ON12
InChIInChI=1S/C15H20N2O4S/c1-11-10-16(3)14(18)15(2)9-13(21-17(11)15)22(19,20)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/t11-,13-,15-/m0/s1
InChIKeyAYOKKGHKNUHFSL-WHOFXGATSA-N
XLogP1.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one?
The IUPAC name of (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one (CID 10871045) is (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one.
What is the SMILES notation for (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one?
The canonical SMILES for (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one is C[C@H]1CN(C)C(=O)[C@]2(C)C[C@H](S(=O)(=O)c3ccccc3)ON12.
What is the InChIKey of (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one?
The InChIKey is AYOKKGHKNUHFSL-WHOFXGATSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-11-10-16(3)14(18)15(2)9-13(21-17(11)15)22(19,20)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/t11-,13-,15-/m0/s1.
What are the key properties of (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one?
(2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one has a molecular weight of 324.40 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one is sourced from PubChem (CID 10871045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).