(3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H16N4O4S — CID 99990119

IUPAC(3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1C1CN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C14H16N4O4S/c19-13-10-3-1-2-4-11(10)14(20)18(13)9-6-17(7-9)23(21,22)12-5-15-8-16-12/h1-2,5,8-11H,3-4,6-7H2,(H,15,16)/t10-,11-/m0/s1
InChIKeyKFJDTOSCACBUMG-QWRGUYRKSA-N
MW336.37 g/mol
LogP-0.27
Rot. Bonds3

About (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99990119) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99990119
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name(3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1C1CN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C14H16N4O4S/c19-13-10-3-1-2-4-11(10)14(20)18(13)9-6-17(7-9)23(21,22)12-5-15-8-16-12/h1-2,5,8-11H,3-4,6-7H2,(H,15,16)/t10-,11-/m0/s1
InChIKeyKFJDTOSCACBUMG-QWRGUYRKSA-N
XLogP-0.27
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99990119) is (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1C1CN(S(=O)(=O)c2cnc[nH]2)C1.
What is the InChIKey of (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KFJDTOSCACBUMG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H16N4O4S/c19-13-10-3-1-2-4-11(10)14(20)18(13)9-6-17(7-9)23(21,22)12-5-15-8-16-12/h1-2,5,8-11H,3-4,6-7H2,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 336.37 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99990119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).