ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate

C17H22N2O6S — CID 22548318

IUPACethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIInChI=1S/C17H22N2O6S/c1-3-24-17(21)13-6-4-5-7-19(13)26(22,23)15-9-14-12(8-11(15)2)18-16(20)10-25-14/h8-9,13H,3-7,10H2,1-2H3,(H,18,20)
InChIKeyFVLSKGCAIDQAMJ-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.43
Rot. Bonds4

About ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate

ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate (PubChem CID 22548318) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
PubChem CID22548318
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Nameethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIInChI=1S/C17H22N2O6S/c1-3-24-17(21)13-6-4-5-7-19(13)26(22,23)15-9-14-12(8-11(15)2)18-16(20)10-25-14/h8-9,13H,3-7,10H2,1-2H3,(H,18,20)
InChIKeyFVLSKGCAIDQAMJ-UHFFFAOYSA-N
XLogP1.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate (CID 22548318) is ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)CO2.
What is the InChIKey of ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate?
The InChIKey is FVLSKGCAIDQAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-3-24-17(21)13-6-4-5-7-19(13)26(22,23)15-9-14-12(8-11(15)2)18-16(20)10-25-14/h8-9,13H,3-7,10H2,1-2H3,(H,18,20).
What are the key properties of ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate?
ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate is sourced from PubChem (CID 22548318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).