N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide

C21H26N2O4S — CID 66547789

IUPACN-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-28(24,25)22-18-10-12-23(13-11-18)14-16-6-8-17(9-7-16)21-15-26-19-4-2-3-5-20(19)27-21/h2-9,18,21-22H,10-15H2,1H3/t21-/m1/s1
InChIKeyZGQPTTFROJXZMQ-OAQYLSRUSA-N
MW402.52 g/mol
LogP2.71
Rot. Bonds5

About N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide

N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 66547789) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide
PubChem CID66547789
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-28(24,25)22-18-10-12-23(13-11-18)14-16-6-8-17(9-7-16)21-15-26-19-4-2-3-5-20(19)27-21/h2-9,18,21-22H,10-15H2,1H3/t21-/m1/s1
InChIKeyZGQPTTFROJXZMQ-OAQYLSRUSA-N
XLogP2.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide with MolForge

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Related Compounds

[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea
CID 66547786
1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine
CID 129107711
1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 66547107
N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide
CID 154038971
4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
CID 77137132
4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoic acid;methyl 4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoate
CID 159934450
8-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 78164155
(2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169438113
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 47134698
1-benzyl-4-(dimethylsulfamoylamino)piperidine
CID 11044707
[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate
CID 129094939
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 47140421

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide (CID 66547789) is N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1.
What is the InChIKey of N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is ZGQPTTFROJXZMQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-28(24,25)22-18-10-12-23(13-11-18)14-16-6-8-17(9-7-16)21-15-26-19-4-2-3-5-20(19)27-21/h2-9,18,21-22H,10-15H2,1H3/t21-/m1/s1.
What are the key properties of N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 66547789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).