(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide

C21H24N2O5S — CID 38835309

IUPAC(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O5S/c24-21(22-13-17-15-27-19-10-4-5-11-20(19)28-17)16-7-6-12-23(14-16)29(25,26)18-8-2-1-3-9-18/h1-5,8-11,16-17H,6-7,12-15H2,(H,22,24)/t16-,17+/m1/s1
InChIKeyMXDZDXSCJXXYAL-SJORKVTESA-N
MW416.50 g/mol
LogP2.04
Rot. Bonds5

About (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide

(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 38835309) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
PubChem CID38835309
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O5S/c24-21(22-13-17-15-27-19-10-4-5-11-20(19)28-17)16-7-6-12-23(14-16)29(25,26)18-8-2-1-3-9-18/h1-5,8-11,16-17H,6-7,12-15H2,(H,22,24)/t16-,17+/m1/s1
InChIKeyMXDZDXSCJXXYAL-SJORKVTESA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892
(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 51708846
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 125072573
1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide
CID 55648305
(3S)-1-[(4-chlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 125076623
1-[(4-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 133250824
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 5307238
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 133250581
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55341023
ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 41167321
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide (CID 38835309) is (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is MXDZDXSCJXXYAL-SJORKVTESA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-21(22-13-17-15-27-19-10-4-5-11-20(19)28-17)16-7-6-12-23(14-16)29(25,26)18-8-2-1-3-9-18/h1-5,8-11,16-17H,6-7,12-15H2,(H,22,24)/t16-,17+/m1/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 38835309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).