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

C26H33N3O3S — CID 90951840

IUPACN-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCC1CCN(CCc2coc3ccccc23)CC1)c1cccc2c1CCNC2
InChIInChI=1S/C26H33N3O3S/c30-33(31,26-7-3-4-21-18-27-13-9-24(21)26)28-14-8-20-10-15-29(16-11-20)17-12-22-19-32-25-6-2-1-5-23(22)25/h1-7,19-20,27-28H,8-18H2
InChIKeyDSEZTGDLBIYKIW-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.70
Rot. Bonds8

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

N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide (PubChem CID 90951840) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
PubChem CID90951840
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCC1CCN(CCc2coc3ccccc23)CC1)c1cccc2c1CCNC2
InChIInChI=1S/C26H33N3O3S/c30-33(31,26-7-3-4-21-18-27-13-9-24(21)26)28-14-8-20-10-15-29(16-11-20)17-12-22-19-32-25-6-2-1-5-23(22)25/h1-7,19-20,27-28H,8-18H2
InChIKeyDSEZTGDLBIYKIW-UHFFFAOYSA-N
XLogP3.70
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide (CID 90951840) is N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide is O=S(=O)(NCCC1CCN(CCc2coc3ccccc23)CC1)c1cccc2c1CCNC2.
What is the InChIKey of N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
The InChIKey is DSEZTGDLBIYKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c30-33(31,26-7-3-4-21-18-27-13-9-24(21)26)28-14-8-20-10-15-29(16-11-20)17-12-22-19-32-25-6-2-1-5-23(22)25/h1-7,19-20,27-28H,8-18H2.
What are the key properties of N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide has a molecular weight of 467.64 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide is sourced from PubChem (CID 90951840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).