1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide

C24H29FN2O6S — CID 42572131

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide
SMILESO=C(NCCCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H29FN2O6S/c25-19-3-5-20(6-4-19)31-14-2-1-11-26-24(28)18-9-12-27(13-10-18)34(29,30)21-7-8-22-23(17-21)33-16-15-32-22/h3-8,17-18H,1-2,9-16H2,(H,26,28)
InChIKeyQLVUGHICSUBCCR-UHFFFAOYSA-N
MW492.57 g/mol
LogP2.97
Rot. Bonds9

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide (PubChem CID 42572131) has the molecular formula C24H29FN2O6S and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide
PubChem CID42572131
Molecular FormulaC24H29FN2O6S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide
SMILESO=C(NCCCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H29FN2O6S/c25-19-3-5-20(6-4-19)31-14-2-1-11-26-24(28)18-9-12-27(13-10-18)34(29,30)21-7-8-22-23(17-21)33-16-15-32-22/h3-8,17-18H,1-2,9-16H2,(H,26,28)
InChIKeyQLVUGHICSUBCCR-UHFFFAOYSA-N
XLogP2.97
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenoxy)propyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 31431773
N-[4-(4-fluorophenoxy)butyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 42572161
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(methylamino)propyl]piperidine-4-carboxamide
CID 119432096
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine-4-carboxamide
CID 55903275
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(7-methyloctyl)piperidine-4-carboxamide
CID 36618614
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
N-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 78781141
N-[4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 2709465
N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100652408
1-(benzenesulfonyl)-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17478459

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide (CID 42572131) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide is O=C(NCCCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide?
The InChIKey is QLVUGHICSUBCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O6S/c25-19-3-5-20(6-4-19)31-14-2-1-11-26-24(28)18-9-12-27(13-10-18)34(29,30)21-7-8-22-23(17-21)33-16-15-32-22/h3-8,17-18H,1-2,9-16H2,(H,26,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 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-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide is sourced from PubChem (CID 42572131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).