[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

C19H19N3O7S — CID 18230919

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCCC4)c[nH]3)cc2N1
InChIInChI=1S/C19H19N3O7S/c23-16(12-3-4-17-14(7-12)21-18(24)11-28-17)10-29-19(25)15-8-13(9-20-15)30(26,27)22-5-1-2-6-22/h3-4,7-9,20H,1-2,5-6,10-11H2,(H,21,24)
InChIKeyYIXLGOXUCJLKDJ-UHFFFAOYSA-N
MW433.44 g/mol
LogP1.17
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 18230919) has the molecular formula C19H19N3O7S and a molecular weight of 433.44 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID18230919
Molecular FormulaC19H19N3O7S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCCC4)c[nH]3)cc2N1
InChIInChI=1S/C19H19N3O7S/c23-16(12-3-4-17-14(7-12)21-18(24)11-28-17)10-29-19(25)15-8-13(9-20-15)30(26,27)22-5-1-2-6-22/h3-4,7-9,20H,1-2,5-6,10-11H2,(H,21,24)
InChIKeyYIXLGOXUCJLKDJ-UHFFFAOYSA-N
XLogP1.17
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 55309493
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2116327
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 35487813
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2346974
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7796783
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2642346
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 18230919) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is O=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCCC4)c[nH]3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is YIXLGOXUCJLKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7S/c23-16(12-3-4-17-14(7-12)21-18(24)11-28-17)10-29-19(25)15-8-13(9-20-15)30(26,27)22-5-1-2-6-22/h3-4,7-9,20H,1-2,5-6,10-11H2,(H,21,24).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 433.44 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 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] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18230919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).