1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide

C21H24N2O5S — CID 42125952

IUPAC1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S/c24-21(22-17-7-8-19-20(15-17)28-14-4-13-27-19)16-9-11-23(12-10-16)29(25,26)18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14H2,(H,22,24)
InChIKeyUZTFCWUWXSXUKE-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.89
Rot. Bonds4

About 1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide

1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide (PubChem CID 42125952) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
PubChem CID42125952
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S/c24-21(22-17-7-8-19-20(15-17)28-14-4-13-27-19)16-9-11-23(12-10-16)29(25,26)18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14H2,(H,22,24)
InChIKeyUZTFCWUWXSXUKE-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 1432051
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075592
(2S,3aR,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124743603
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124743604
N-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26532315
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
1-(benzenesulfonyl)-N-(3-chloro-4-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 55885014
1-(benzenesulfonyl)-N-(4-carbamoyl-3-chlorophenyl)piperidine-4-carboxamide
CID 39170705
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872924
(2S)-1-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 8018672

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide (CID 42125952) is 1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide?
The InChIKey is UZTFCWUWXSXUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-21(22-17-7-8-19-20(15-17)28-14-4-13-27-19)16-9-11-23(12-10-16)29(25,26)18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14H2,(H,22,24).
What are the key properties of 1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-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-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 42125952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).