N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide

C26H33N3O3S — CID 18351336

IUPACN-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
SMILESCN(CC1CCN(CCc2coc3ccccc23)CC1)S(=O)(=O)c1cccc2c1CCNC2
InChIInChI=1S/C26H33N3O3S/c1-28(33(30,31)26-8-4-5-21-17-27-13-9-24(21)26)18-20-10-14-29(15-11-20)16-12-22-19-32-25-7-3-2-6-23(22)25/h2-8,19-20,27H,9-18H2,1H3
InChIKeyYHYBYNYBVSOIKZ-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.65
Rot. Bonds7

About N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide

N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide (PubChem CID 18351336) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
PubChem CID18351336
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
SMILESCN(CC1CCN(CCc2coc3ccccc23)CC1)S(=O)(=O)c1cccc2c1CCNC2
InChIInChI=1S/C26H33N3O3S/c1-28(33(30,31)26-8-4-5-21-17-27-13-9-24(21)26)18-20-10-14-29(15-11-20)16-12-22-19-32-25-7-3-2-6-23(22)25/h2-8,19-20,27H,9-18H2,1H3
InChIKeyYHYBYNYBVSOIKZ-UHFFFAOYSA-N
XLogP3.65
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
The IUPAC name of N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide (CID 18351336) is N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
The canonical SMILES for N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide is CN(CC1CCN(CCc2coc3ccccc23)CC1)S(=O)(=O)c1cccc2c1CCNC2.
What is the InChIKey of N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
The InChIKey is YHYBYNYBVSOIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-28(33(30,31)26-8-4-5-21-17-27-13-9-24(21)26)18-20-10-14-29(15-11-20)16-12-22-19-32-25-7-3-2-6-23(22)25/h2-8,19-20,27H,9-18H2,1H3.
What are the key properties of N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide has a molecular weight of 467.64 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide is sourced from PubChem (CID 18351336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).