1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride

C18H28ClN3O5S — CID 119507306

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
SMILESCCNCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.Cl
InChIInChI=1S/C18H27N3O5S.ClH/c1-2-19-7-8-20-18(22)14-5-9-21(10-6-14)27(23,24)15-3-4-16-17(13-15)26-12-11-25-16;/h3-4,13-14,19H,2,5-12H2,1H3,(H,20,22);1H
InChIKeyGKNSVJIURPFRPE-UHFFFAOYSA-N
MW433.96 g/mol
LogP1.01
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 119507306) has the molecular formula C18H28ClN3O5S and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
PubChem CID119507306
Molecular FormulaC18H28ClN3O5S
Molecular Weight433.96 g/mol
Exact Mass433.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
SMILESCCNCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.Cl
InChIInChI=1S/C18H27N3O5S.ClH/c1-2-19-7-8-20-18(22)14-5-9-21(10-6-14)27(23,24)15-3-4-16-17(13-15)26-12-11-25-16;/h3-4,13-14,19H,2,5-12H2,1H3,(H,20,22);1H
InChIKeyGKNSVJIURPFRPE-UHFFFAOYSA-N
XLogP1.01
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119507307
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
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(methylamino)propyl]piperidine-4-carboxamide
CID 119432096
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(7-methyloctyl)piperidine-4-carboxamide
CID 36618614
N-[2-(ethylamino)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119505248
N-[(2S)-1-aminopropan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120509042
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 119523430
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide
CID 42572131
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 52909184
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine-4-carboxamide
CID 55903275

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride (CID 119507306) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride is CCNCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.Cl.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is GKNSVJIURPFRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S.ClH/c1-2-19-7-8-20-18(22)14-5-9-21(10-6-14)27(23,24)15-3-4-16-17(13-15)26-12-11-25-16;/h3-4,13-14,19H,2,5-12H2,1H3,(H,20,22);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119507306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).