ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate

C16H20ClN3O6S — CID 3235625

IUPACethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C16H20ClN3O6S/c1-2-25-16(22)20-5-3-10(4-6-20)19-27(23,24)14-8-13-12(7-11(14)17)18-15(21)9-26-13/h7-8,10,19H,2-6,9H2,1H3,(H,18,21)
InChIKeyBDOICQDJISCUTB-UHFFFAOYSA-N
MW417.87 g/mol
LogP1.57
Rot. Bonds4

About ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate

ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate (PubChem CID 3235625) has the molecular formula C16H20ClN3O6S and a molecular weight of 417.87 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate
PubChem CID3235625
Molecular FormulaC16H20ClN3O6S
Molecular Weight417.87 g/mol
Exact Mass417.08
IUPAC Nameethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C16H20ClN3O6S/c1-2-25-16(22)20-5-3-10(4-6-20)19-27(23,24)14-8-13-12(7-11(14)17)18-15(21)9-26-13/h7-8,10,19H,2-6,9H2,1H3,(H,18,21)
InChIKeyBDOICQDJISCUTB-UHFFFAOYSA-N
XLogP1.57
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate
CID 46273802
6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681754
6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 20969830
N-cycloheptyl-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 5312260
ethyl 4-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 35308238
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 46288744
ethyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 30923060
ethyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate (CID 3235625) is ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1.
What is the InChIKey of ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate?
The InChIKey is BDOICQDJISCUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O6S/c1-2-25-16(22)20-5-3-10(4-6-20)19-27(23,24)14-8-13-12(7-11(14)17)18-15(21)9-26-13/h7-8,10,19H,2-6,9H2,1H3,(H,18,21).
What are the key properties of ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate has a molecular weight of 417.87 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3235625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).