N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C21H23FN2O5S — CID 133250892

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN2O5S/c22-16-7-9-18(10-8-16)30(26,27)24-11-3-4-15(13-24)21(25)23-12-17-14-28-19-5-1-2-6-20(19)29-17/h1-2,5-10,15,17H,3-4,11-14H2,(H,23,25)
InChIKeyPFWDMWWXZHAONJ-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.18
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 133250892) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID133250892
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN2O5S/c22-16-7-9-18(10-8-16)30(26,27)24-11-3-4-15(13-24)21(25)23-12-17-14-28-19-5-1-2-6-20(19)29-17/h1-2,5-10,15,17H,3-4,11-14H2,(H,23,25)
InChIKeyPFWDMWWXZHAONJ-UHFFFAOYSA-N
XLogP2.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 51708846
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924071
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 125077563
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 39724113
1-[(4-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 133250824
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 125076623
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 5307238
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55341023
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 133250581
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide
CID 55648305

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 133250892) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is PFWDMWWXZHAONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c22-16-7-9-18(10-8-16)30(26,27)24-11-3-4-15(13-24)21(25)23-12-17-14-28-19-5-1-2-6-20(19)29-17/h1-2,5-10,15,17H,3-4,11-14H2,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133250892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).