(3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H22N4O4S — CID 99990220

IUPAC(3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)C2)c1
InChIInChI=1S/C17H22N4O4S/c1-11(2)19-9-15(18-10-19)26(24,25)20-7-12(8-20)21-16(22)13-5-3-4-6-14(13)17(21)23/h3-4,9-14H,5-8H2,1-2H3/t13-,14+
InChIKeyWBKWUHGZZCSKJP-OKILXGFUSA-N
MW378.45 g/mol
LogP0.79
Rot. Bonds4

About (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99990220) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99990220
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name(3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)C2)c1
InChIInChI=1S/C17H22N4O4S/c1-11(2)19-9-15(18-10-19)26(24,25)20-7-12(8-20)21-16(22)13-5-3-4-6-14(13)17(21)23/h3-4,9-14H,5-8H2,1-2H3/t13-,14+
InChIKeyWBKWUHGZZCSKJP-OKILXGFUSA-N
XLogP0.79
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99990220) is (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)C2)c1.
What is the InChIKey of (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WBKWUHGZZCSKJP-OKILXGFUSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-11(2)19-9-15(18-10-19)26(24,25)20-7-12(8-20)21-16(22)13-5-3-4-6-14(13)17(21)23/h3-4,9-14H,5-8H2,1-2H3/t13-,14+.
What are the key properties of (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 378.45 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99990220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).