1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide

C23H36N2O5S — CID 55376278

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide
SMILESCCCCCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H36N2O5S/c1-3-4-5-6-8-18(2)24-23(26)19-11-13-25(14-12-19)31(27,28)20-9-10-21-22(17-20)30-16-7-15-29-21/h9-10,17-19H,3-8,11-16H2,1-2H3,(H,24,26)
InChIKeyWICFWDDSEQBEIZ-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.72
Rot. Bonds9

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide (PubChem CID 55376278) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide
PubChem CID55376278
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide
SMILESCCCCCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H36N2O5S/c1-3-4-5-6-8-18(2)24-23(26)19-11-13-25(14-12-19)31(27,28)20-9-10-21-22(17-20)30-16-7-15-29-21/h9-10,17-19H,3-8,11-16H2,1-2H3,(H,24,26)
InChIKeyWICFWDDSEQBEIZ-UHFFFAOYSA-N
XLogP3.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120505714
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(7-methyloctyl)piperidine-4-carboxamide
CID 36618614
N-[(2S)-1-aminopropan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120509042
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119507306
N-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 42956085
N-heptan-2-yl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 42971314
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
CID 30381376
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide (CID 55376278) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide is CCCCCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide?
The InChIKey is WICFWDDSEQBEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-3-4-5-6-8-18(2)24-23(26)19-11-13-25(14-12-19)31(27,28)20-9-10-21-22(17-20)30-16-7-15-29-21/h9-10,17-19H,3-8,11-16H2,1-2H3,(H,24,26).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-octan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 55376278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).