[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H22N2O7S — CID 2531748

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C22H22N2O7S/c1-14-4-7-16(8-5-14)32(28,29)24-10-2-3-18(24)22(27)31-12-19(25)15-6-9-20-17(11-15)23-21(26)13-30-20/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyJYNZQTJYBGSYMC-SFHVURJKSA-N
MW458.49 g/mol
LogP1.91
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2531748) 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] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2531748
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C22H22N2O7S/c1-14-4-7-16(8-5-14)32(28,29)24-10-2-3-18(24)22(27)31-12-19(25)15-6-9-20-17(11-15)23-21(26)13-30-20/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyJYNZQTJYBGSYMC-SFHVURJKSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2531748) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JYNZQTJYBGSYMC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-14-4-7-16(8-5-14)32(28,29)24-10-2-3-18(24)22(27)31-12-19(25)15-6-9-20-17(11-15)23-21(26)13-30-20/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 1.91, 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] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2531748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).