N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide

C23H27FN2O5S — CID 133230402

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27FN2O5S/c1-16(19-4-7-21-22(14-19)31-13-12-30-21)25-23(27)18-8-10-26(11-9-18)32(28,29)15-17-2-5-20(24)6-3-17/h2-7,14,16,18H,8-13,15H2,1H3,(H,25,27)
InChIKeyZSXXPBKUZRWFIS-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.02
Rot. Bonds6

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 133230402) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID133230402
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27FN2O5S/c1-16(19-4-7-21-22(14-19)31-13-12-30-21)25-23(27)18-8-10-26(11-9-18)32(28,29)15-17-2-5-20(24)6-3-17/h2-7,14,16,18H,8-13,15H2,1H3,(H,25,27)
InChIKeyZSXXPBKUZRWFIS-UHFFFAOYSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92686091
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 39495813
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25480504
N-[(2R)-butan-2-yl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802421
N-[1-(4-methylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43916032
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide
CID 125063260
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-4-carboxamide
CID 133230458
1-[(4-fluorophenyl)methylsulfonyl]-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92680370
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 43910264
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100693033
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 92673376
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92675014

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 133230402) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is ZSXXPBKUZRWFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-16(19-4-7-21-22(14-19)31-13-12-30-21)25-23(27)18-8-10-26(11-9-18)32(28,29)15-17-2-5-20(24)6-3-17/h2-7,14,16,18H,8-13,15H2,1H3,(H,25,27).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 133230402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).