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

C21H24N2O5S — CID 4824119

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C21H24N2O5S/c24-21(22-17-5-2-1-3-6-17)16-9-11-23(12-10-16)29(25,26)18-7-8-19-20(15-18)28-14-4-13-27-19/h1-3,5-8,15-16H,4,9-14H2,(H,22,24)
InChIKeyDEHPJYNWHCTQOY-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.89
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide (PubChem CID 4824119) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
PubChem CID4824119
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C21H24N2O5S/c24-21(22-17-5-2-1-3-6-17)16-9-11-23(12-10-16)29(25,26)18-7-8-19-20(15-18)28-14-4-13-27-19/h1-3,5-8,15-16H,4,9-14H2,(H,22,24)
InChIKeyDEHPJYNWHCTQOY-UHFFFAOYSA-N
XLogP2.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872924
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
CID 27693835
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
CID 166185180
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 2599995
N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 2709465
1-(3,4-dichlorophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 24511493
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 24637551
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 40833937
N-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26532315
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide (CID 4824119) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide?
The InChIKey is DEHPJYNWHCTQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-21(22-17-5-2-1-3-6-17)16-9-11-23(12-10-16)29(25,26)18-7-8-19-20(15-18)28-14-4-13-27-19/h1-3,5-8,15-16H,4,9-14H2,(H,22,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.89, 4 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-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 4824119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).