4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide

C16H23N3O2S — CID 147274255

IUPAC4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2)CC1
InChIInChI=1S/C16H23N3O2S/c20-22(21)7-5-18(6-8-22)15-1-3-16(4-2-15)19-11-13-9-17-10-14(13)12-19/h1-4,13-14,17H,5-12H2/t13-,14+
InChIKeyCRASSRNQIBHJPQ-OKILXGFUSA-N
MW321.45 g/mol
LogP0.58
Rot. Bonds2

About 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide

4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 147274255) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide
PubChem CID147274255
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2)CC1
InChIInChI=1S/C16H23N3O2S/c20-22(21)7-5-18(6-8-22)15-1-3-16(4-2-15)19-11-13-9-17-10-14(13)12-19/h1-4,13-14,17H,5-12H2/t13-,14+
InChIKeyCRASSRNQIBHJPQ-OKILXGFUSA-N
XLogP0.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide (CID 147274255) is 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2)CC1.
What is the InChIKey of 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is CRASSRNQIBHJPQ-OKILXGFUSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-22(21)7-5-18(6-8-22)15-1-3-16(4-2-15)19-11-13-9-17-10-14(13)12-19/h1-4,13-14,17H,5-12H2/t13-,14+.
What are the key properties of 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 321.45 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 147274255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).