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

C21H23FN2O5S — CID 92642225

IUPAC(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN2O5S/c22-17-5-3-15(4-6-17)14-30(26,27)24-9-1-2-16(13-24)21(25)23-18-7-8-19-20(12-18)29-11-10-28-19/h3-8,12,16H,1-2,9-11,13-14H2,(H,23,25)/t16-/m1/s1
InChIKeyORNXPHKLGSQVLQ-MRXNPFEDSA-N
MW434.49 g/mol
LogP2.78
Rot. Bonds5

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

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 92642225) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID92642225
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN2O5S/c22-17-5-3-15(4-6-17)14-30(26,27)24-9-1-2-16(13-24)21(25)23-18-7-8-19-20(12-18)29-11-10-28-19/h3-8,12,16H,1-2,9-11,13-14H2,(H,23,25)/t16-/m1/s1
InChIKeyORNXPHKLGSQVLQ-MRXNPFEDSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 1444987
(3S)-N-(3-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642216
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 92641787
N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50810841
(3R)-N-(3-chloro-4-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642191
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641487
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92642100
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
1-[(4-chlorophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 50810945
(3R)-N-(4-bromo-2-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642245
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46449131
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 27151827

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 92642225) is (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is ORNXPHKLGSQVLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c22-17-5-3-15(4-6-17)14-30(26,27)24-9-1-2-16(13-24)21(25)23-18-7-8-19-20(12-18)29-11-10-28-19/h3-8,12,16H,1-2,9-11,13-14H2,(H,23,25)/t16-/m1/s1.
What are the key properties of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide?
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92642225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).