ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate

C16H21N3O6S — CID 3239619

IUPACethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C16H21N3O6S/c1-2-24-16(21)19-7-5-11(6-8-19)18-26(22,23)12-3-4-13-14(9-12)25-10-15(20)17-13/h3-4,9,11,18H,2,5-8,10H2,1H3,(H,17,20)
InChIKeyHGJYZBGSVKVNCE-UHFFFAOYSA-N
MW383.43 g/mol
LogP0.92
Rot. Bonds4

About ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate

ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate (PubChem CID 3239619) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate
PubChem CID3239619
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Nameethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C16H21N3O6S/c1-2-24-16(21)19-7-5-11(6-8-19)18-26(22,23)12-3-4-13-14(9-12)25-10-15(20)17-13/h3-4,9,11,18H,2,5-8,10H2,1H3,(H,17,20)
InChIKeyHGJYZBGSVKVNCE-UHFFFAOYSA-N
XLogP0.92
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate (CID 3239619) is ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1.
What is the InChIKey of ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate?
The InChIKey is HGJYZBGSVKVNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-2-24-16(21)19-7-5-11(6-8-19)18-26(22,23)12-3-4-13-14(9-12)25-10-15(20)17-13/h3-4,9,11,18H,2,5-8,10H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3239619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).