N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

C25H32N2O5S — CID 41292474

IUPACN-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESCC[C@@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H32N2O5S/c1-3-19(2)27(18-20-7-5-4-6-8-20)25(28)21-11-13-26(14-12-21)33(29,30)22-9-10-23-24(17-22)32-16-15-31-23/h4-10,17,19,21H,3,11-16,18H2,1-2H3/t19-/m1/s1
InChIKeySOKKRBIKXVKCJG-LJQANCHMSA-N
MW472.61 g/mol
LogP3.69
Rot. Bonds7

About N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 41292474) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
PubChem CID41292474
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC NameN-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESCC[C@@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H32N2O5S/c1-3-19(2)27(18-20-7-5-4-6-8-20)25(28)21-11-13-26(14-12-21)33(29,30)22-9-10-23-24(17-22)32-16-15-31-23/h4-10,17,19,21H,3,11-16,18H2,1-2H3/t19-/m1/s1
InChIKeySOKKRBIKXVKCJG-LJQANCHMSA-N
XLogP3.69
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 24637551
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpiperidine-4-carboxamide
CID 55336042
N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 32589694
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
1-(1,3-benzodioxol-5-ylsulfonyl)-N,N-diethylpiperidine-4-carboxamide
CID 113005310
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide
CID 135877067
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
N-benzyl-1-methylsulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 110700192
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
N-[(2S)-1-aminopropan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120509042
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119507307

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (CID 41292474) is N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is CC[C@@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is SOKKRBIKXVKCJG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-3-19(2)27(18-20-7-5-4-6-8-20)25(28)21-11-13-26(14-12-21)33(29,30)22-9-10-23-24(17-22)32-16-15-31-23/h4-10,17,19,21H,3,11-16,18H2,1-2H3/t19-/m1/s1.
What are the key properties of N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 41292474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).