N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

C18H27N3O5S — CID 119523430

IUPACN-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESCC(C)(CN)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H27N3O5S/c1-18(2,12-19)20-17(22)13-5-7-21(8-6-13)27(23,24)14-3-4-15-16(11-14)26-10-9-25-15/h3-4,11,13H,5-10,12,19H2,1-2H3,(H,20,22)
InChIKeyDCMFOLWZPHTPMG-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.71
Rot. Bonds5

About N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 119523430) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
PubChem CID119523430
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESCC(C)(CN)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H27N3O5S/c1-18(2,12-19)20-17(22)13-5-7-21(8-6-13)27(23,24)14-3-4-15-16(11-14)26-10-9-25-15/h3-4,11,13H,5-10,12,19H2,1-2H3,(H,20,22)
InChIKeyDCMFOLWZPHTPMG-UHFFFAOYSA-N
XLogP0.71
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120509042
N-(1-amino-2-methylpropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119522881
N-(1-amino-2-methylpropan-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 119523274
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(methylamino)propyl]piperidine-4-carboxamide
CID 119432096
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120505714
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119507307
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119507306
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 24637551
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide
CID 119452143

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (CID 119523430) is N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is CC(C)(CN)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is DCMFOLWZPHTPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-18(2,12-19)20-17(22)13-5-7-21(8-6-13)27(23,24)14-3-4-15-16(11-14)26-10-9-25-15/h3-4,11,13H,5-10,12,19H2,1-2H3,(H,20,22).
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 119523430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).