1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione

C23H22N4O7S — CID 154748259

IUPAC1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(N5C(=O)CCC5=O)cc4)CC3)cc2N1
InChIInChI=1S/C23H22N4O7S/c28-20-14-34-19-6-5-17(13-18(19)24-20)35(32,33)26-11-9-25(10-12-26)23(31)15-1-3-16(4-2-15)27-21(29)7-8-22(27)30/h1-6,13H,7-12,14H2,(H,24,28)
InChIKeyONSVVSCSROTZQA-UHFFFAOYSA-N
MW498.52 g/mol
LogP0.82
Rot. Bonds4

About 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione

1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 154748259) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
PubChem CID154748259
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC Name1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESO=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(N5C(=O)CCC5=O)cc4)CC3)cc2N1
InChIInChI=1S/C23H22N4O7S/c28-20-14-34-19-6-5-17(13-18(19)24-20)35(32,33)26-11-9-25(10-12-26)23(31)15-1-3-16(4-2-15)27-21(29)7-8-22(27)30/h1-6,13H,7-12,14H2,(H,24,28)
InChIKeyONSVVSCSROTZQA-UHFFFAOYSA-N
XLogP0.82
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione (CID 154748259) is 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione is O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(N5C(=O)CCC5=O)cc4)CC3)cc2N1.
What is the InChIKey of 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is ONSVVSCSROTZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7S/c28-20-14-34-19-6-5-17(13-18(19)24-20)35(32,33)26-11-9-25(10-12-26)23(31)15-1-3-16(4-2-15)27-21(29)7-8-22(27)30/h1-6,13H,7-12,14H2,(H,24,28).
What are the key properties of 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 498.52 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 154748259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).