(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide

C21H24N2O5S — CID 1444987

IUPAC(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H24N2O5S/c24-21(22-18-8-9-19-20(13-18)28-12-11-27-19)17-7-4-10-23(14-17)29(25,26)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17H,4,7,10-12,14-15H2,(H,22,24)/t17-/m1/s1
InChIKeyWMAUDXXFNHFYNF-QGZVFWFLSA-N
MW416.50 g/mol
LogP2.64
Rot. Bonds5

About (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide

(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide (PubChem CID 1444987) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
PubChem CID1444987
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H24N2O5S/c24-21(22-18-8-9-19-20(13-18)28-12-11-27-19)17-7-4-10-23(14-17)29(25,26)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17H,4,7,10-12,14-15H2,(H,22,24)/t17-/m1/s1
InChIKeyWMAUDXXFNHFYNF-QGZVFWFLSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642225
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 92641787
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641487
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
CID 92641267
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 27151827
1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 50808749
(3R)-1-benzylsulfonyl-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 92641334
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(3S)-N-(3-fluorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642216
1-benzylsulfonyl-N-(2-bromophenyl)piperidine-3-carboxamide
CID 50808819
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide (CID 1444987) is (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?
The InChIKey is WMAUDXXFNHFYNF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-21(22-18-8-9-19-20(13-18)28-12-11-27-19)17-7-4-10-23(14-17)29(25,26)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17H,4,7,10-12,14-15H2,(H,22,24)/t17-/m1/s1.
What are the key properties of (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?
(3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 1444987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).