3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione

C25H32N4O6S — CID 22562953

IUPAC3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione
SMILESCC1=C(CCCCCCN2CCN(S(C)(=O)=O)CC2)C(=O)N(c2ccc3c(=O)onc(C)c3c2)C1=O
InChIInChI=1S/C25H32N4O6S/c1-17-20(8-6-4-5-7-11-27-12-14-28(15-13-27)36(3,33)34)24(31)29(23(17)30)19-9-10-21-22(16-19)18(2)26-35-25(21)32/h9-10,16H,4-8,11-15H2,1-3H3
InChIKeyNIUOHPABEZNORS-UHFFFAOYSA-N
MW516.62 g/mol
LogP2.21
Rot. Bonds9

About 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione

3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione (PubChem CID 22562953) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione
PubChem CID22562953
Molecular FormulaC25H32N4O6S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC Name3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione
SMILESCC1=C(CCCCCCN2CCN(S(C)(=O)=O)CC2)C(=O)N(c2ccc3c(=O)onc(C)c3c2)C1=O
InChIInChI=1S/C25H32N4O6S/c1-17-20(8-6-4-5-7-11-27-12-14-28(15-13-27)36(3,33)34)24(31)29(23(17)30)19-9-10-21-22(16-19)18(2)26-35-25(21)32/h9-10,16H,4-8,11-15H2,1-3H3
InChIKeyNIUOHPABEZNORS-UHFFFAOYSA-N
XLogP2.21
TPSA121.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione (CID 22562953) is 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione is CC1=C(CCCCCCN2CCN(S(C)(=O)=O)CC2)C(=O)N(c2ccc3c(=O)onc(C)c3c2)C1=O.
What is the InChIKey of 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione?
The InChIKey is NIUOHPABEZNORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-17-20(8-6-4-5-7-11-27-12-14-28(15-13-27)36(3,33)34)24(31)29(23(17)30)19-9-10-21-22(16-19)18(2)26-35-25(21)32/h9-10,16H,4-8,11-15H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione?
3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione has a molecular weight of 516.62 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 22562953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).