N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

C24H30N2O5S — CID 55341023

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H30N2O5S/c1-17(2)18-7-9-21(10-8-18)32(28,29)26-13-11-19(12-14-26)24(27)25-15-20-16-30-22-5-3-4-6-23(22)31-20/h3-10,17,19-20H,11-16H2,1-2H3,(H,25,27)
InChIKeyOETCGXWJMMALPA-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.17
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55341023) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55341023
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H30N2O5S/c1-17(2)18-7-9-21(10-8-18)32(28,29)26-13-11-19(12-14-26)24(27)25-15-20-16-30-22-5-3-4-6-23(22)31-20/h3-10,17,19-20H,11-16H2,1-2H3,(H,25,27)
InChIKeyOETCGXWJMMALPA-UHFFFAOYSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 41167321
(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 51708846
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892
1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250652
N-[2-[(2-chlorobenzoyl)amino]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55659434
N-(3-aminobutyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119495455
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 125072573
N-[3-(methylamino)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 119430099
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 27333469
1-(benzenesulfonyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]piperidine-4-carboxamide
CID 7130571
N-[2-(ethylamino)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119505248

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (CID 55341023) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OETCGXWJMMALPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17(2)18-7-9-21(10-8-18)32(28,29)26-13-11-19(12-14-26)24(27)25-15-20-16-30-22-5-3-4-6-23(22)31-20/h3-10,17,19-20H,11-16H2,1-2H3,(H,25,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55341023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).