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

C19H24ClN3O7S — CID 46273802

IUPACethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C19H24ClN3O7S/c1-2-29-19(26)23-6-3-12(4-7-23)21-17(24)5-8-31(27,28)16-10-15-14(9-13(16)20)22-18(25)11-30-15/h9-10,12H,2-8,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyOHNCUXZMWGRZLJ-UHFFFAOYSA-N
MW473.94 g/mol
LogP1.57
Rot. Bonds6

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

ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate (PubChem CID 46273802) has the molecular formula C19H24ClN3O7S and a molecular weight of 473.94 g/mol. Its IUPAC name is ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate
PubChem CID46273802
Molecular FormulaC19H24ClN3O7S
Molecular Weight473.94 g/mol
Exact Mass473.10
IUPAC Nameethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C19H24ClN3O7S/c1-2-29-19(26)23-6-3-12(4-7-23)21-17(24)5-8-31(27,28)16-10-15-14(9-13(16)20)22-18(25)11-30-15/h9-10,12H,2-8,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyOHNCUXZMWGRZLJ-UHFFFAOYSA-N
XLogP1.57
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]piperidine-1-carboxylate
CID 3235625
ethyl 4-[[2-(2-oxo-1,3-dihydroindol-5-yl)acetyl]amino]piperidine-1-carboxylate
CID 110768127
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
6-chloro-N-cyclopentyl-N-ethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 87032725
ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]piperidine-1-carboxylate
CID 51193856
ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93053135
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-naphthalen-1-ylpiperidine-4-carboxamide
CID 46288813
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93060674
ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111038216
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068548
ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate (CID 46273802) is ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1.
What is the InChIKey of ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate?
The InChIKey is OHNCUXZMWGRZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O7S/c1-2-29-19(26)23-6-3-12(4-7-23)21-17(24)5-8-31(27,28)16-10-15-14(9-13(16)20)22-18(25)11-30-15/h9-10,12H,2-8,11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate has a molecular weight of 473.94 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 46273802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).