N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide

C23H30N2O4S — CID 10717529

IUPACN-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-18-6-8-21(9-7-18)30(26,27)24-13-10-19-11-14-25(15-12-19)16-20-17-28-22-4-2-3-5-23(22)29-20/h2-9,19-20,24H,10-17H2,1H3
InChIKeyKZCXDHLCHUSVLI-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.22
Rot. Bonds7

About N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 10717529) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID10717529
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-18-6-8-21(9-7-18)30(26,27)24-13-10-19-11-14-25(15-12-19)16-20-17-28-22-4-2-3-5-23(22)29-20/h2-9,19-20,24H,10-17H2,1H3
InChIKeyKZCXDHLCHUSVLI-UHFFFAOYSA-N
XLogP3.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

Reboxetine Mesylate
CID 127150
Morpholine, 2-((2-ethoxyphenoxy)phenylmethyl)-, methanesulfonate
CID 6917839
1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 4878006
1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-4-(toluene-4-sulfonyl)-piperazine
CID 644661
Reboxetine mesylate hydrate
CID 16079002
2-(2-ethoxyphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2683032
N-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-methanesulfonamide
CID 10546071
N-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 32354149
2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide
CID 50905588
2-methoxy-5-[(2R)-2-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide
CID 50905589
4-fluoro-N-[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 127026119
4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 127026120

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide (CID 10717529) is N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KZCXDHLCHUSVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-18-6-8-21(9-7-18)30(26,27)24-13-10-19-11-14-25(15-12-19)16-20-17-28-22-4-2-3-5-23(22)29-20/h2-9,19-20,24H,10-17H2,1H3.
What are the key properties of N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10717529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).