[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate

C22H22N2O7S — CID 55309493

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc2N1
InChIInChI=1S/C22H22N2O7S/c25-19(16-6-7-20-18(12-16)23-21(26)14-30-20)13-31-22(27)15-8-10-24(11-9-15)32(28,29)17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H,23,26)
InChIKeyJMEHKNBPQQKFDU-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.84
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 55309493) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID55309493
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc2N1
InChIInChI=1S/C22H22N2O7S/c25-19(16-6-7-20-18(12-16)23-21(26)14-30-20)13-31-22(27)15-8-10-24(11-9-15)32(28,29)17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H,23,26)
InChIKeyJMEHKNBPQQKFDU-UHFFFAOYSA-N
XLogP1.84
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18230919
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926827
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 4852172
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2116327
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
CID 8815801
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 55309493) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate is O=C1COc2ccc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is JMEHKNBPQQKFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c25-19(16-6-7-20-18(12-16)23-21(26)14-30-20)13-31-22(27)15-8-10-24(11-9-15)32(28,29)17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H,23,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55309493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).