8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C14H16N2O5S — CID 163407957

IUPAC8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2C(CCCC2S(=O)(=O)c2ccccc2)C(=O)N1O
InChIInChI=1S/C14H16N2O5S/c17-13-10-7-4-8-11(12(10)15-14(18)16(13)19)22(20,21)9-5-2-1-3-6-9/h1-3,5-6,10-12,19H,4,7-8H2,(H,15,18)
InChIKeyNJRWOQVOJIBYKJ-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.94
Rot. Bonds2

About 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 163407957) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID163407957
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2C(CCCC2S(=O)(=O)c2ccccc2)C(=O)N1O
InChIInChI=1S/C14H16N2O5S/c17-13-10-7-4-8-11(12(10)15-14(18)16(13)19)22(20,21)9-5-2-1-3-6-9/h1-3,5-6,10-12,19H,4,7-8H2,(H,15,18)
InChIKeyNJRWOQVOJIBYKJ-UHFFFAOYSA-N
XLogP0.94
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 163407957) is 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2C(CCCC2S(=O)(=O)c2ccccc2)C(=O)N1O.
What is the InChIKey of 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is NJRWOQVOJIBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c17-13-10-7-4-8-11(12(10)15-14(18)16(13)19)22(20,21)9-5-2-1-3-6-9/h1-3,5-6,10-12,19H,4,7-8H2,(H,15,18).
What are the key properties of 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 324.36 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-hydroxy-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 163407957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).