N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide

C21H23FN2O5S — CID 17498076

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O5S/c22-17-3-1-2-4-20(17)30(26,27)24-9-7-16(8-10-24)21(25)23-14-15-5-6-18-19(13-15)29-12-11-28-18/h1-6,13,16H,7-12,14H2,(H,23,25)
InChIKeyQKYOYNBVYHFNHE-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.31
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 17498076) 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-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID17498076
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O5S/c22-17-3-1-2-4-20(17)30(26,27)24-9-7-16(8-10-24)21(25)23-14-15-5-6-18-19(13-15)29-12-11-28-18/h1-6,13,16H,7-12,14H2,(H,23,25)
InChIKeyQKYOYNBVYHFNHE-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
CID 55455092
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
1-(2-fluorophenyl)sulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 39515806
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30933533
1-(2-fluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 24640967
1-(2,4-difluorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carboxamide
CID 30992946
1-(2-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119501151
3-[[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 119237158
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 56835731
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55692860

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 17498076) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is QKYOYNBVYHFNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c22-17-3-1-2-4-20(17)30(26,27)24-9-7-16(8-10-24)21(25)23-14-15-5-6-18-19(13-15)29-12-11-28-18/h1-6,13,16H,7-12,14H2,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 2.31, 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-6-ylmethyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 17498076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).