ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate

C17H23N3O5S — CID 46282016

IUPACethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C17H23N3O5S/c1-2-25-17(22)19-8-10-20(11-9-19)26(23,24)14-6-7-15-13(12-14)4-3-5-16(21)18-15/h6-7,12H,2-5,8-11H2,1H3,(H,18,21)
InChIKeyKLFLXRRVDMZBRI-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.42
Rot. Bonds3

About ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate

ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate (PubChem CID 46282016) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate
PubChem CID46282016
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Nameethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C17H23N3O5S/c1-2-25-17(22)19-8-10-20(11-9-19)26(23,24)14-6-7-15-13(12-14)4-3-5-16(21)18-15/h6-7,12H,2-5,8-11H2,1H3,(H,18,21)
InChIKeyKLFLXRRVDMZBRI-UHFFFAOYSA-N
XLogP1.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
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7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
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7-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate (CID 46282016) is ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1.
What is the InChIKey of ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is KLFLXRRVDMZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-2-25-17(22)19-8-10-20(11-9-19)26(23,24)14-6-7-15-13(12-14)4-3-5-16(21)18-15/h6-7,12H,2-5,8-11H2,1H3,(H,18,21).
What are the key properties of ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate?
ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 46282016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).