N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide

C27H35N3O5S2 — CID 90726426

IUPACN-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCS(=O)(=O)N1CCc2c(cccc2S(=O)(=O)NCCC2CCN(CCc3coc4ccccc34)CC2)C1
InChIInChI=1S/C27H35N3O5S2/c1-36(31,32)30-18-13-25-22(19-30)5-4-8-27(25)37(33,34)28-14-9-21-10-15-29(16-11-21)17-12-23-20-35-26-7-3-2-6-24(23)26/h2-8,20-21,28H,9-19H2,1H3
InChIKeyWWSVQXMNYQMWFS-UHFFFAOYSA-N
MW545.73 g/mol
LogP3.37
Rot. Bonds9

About N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide

N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide (PubChem CID 90726426) has the molecular formula C27H35N3O5S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
PubChem CID90726426
Molecular FormulaC27H35N3O5S2
Molecular Weight545.73 g/mol
Exact Mass545.20
IUPAC NameN-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCS(=O)(=O)N1CCc2c(cccc2S(=O)(=O)NCCC2CCN(CCc3coc4ccccc34)CC2)C1
InChIInChI=1S/C27H35N3O5S2/c1-36(31,32)30-18-13-25-22(19-30)5-4-8-27(25)37(33,34)28-14-9-21-10-15-29(16-11-21)17-12-23-20-35-26-7-3-2-6-24(23)26/h2-8,20-21,28H,9-19H2,1H3
InChIKeyWWSVQXMNYQMWFS-UHFFFAOYSA-N
XLogP3.37
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide (CID 90726426) is N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide is CS(=O)(=O)N1CCc2c(cccc2S(=O)(=O)NCCC2CCN(CCc3coc4ccccc34)CC2)C1.
What is the InChIKey of N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The InChIKey is WWSVQXMNYQMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S2/c1-36(31,32)30-18-13-25-22(19-30)5-4-8-27(25)37(33,34)28-14-9-21-10-15-29(16-11-21)17-12-23-20-35-26-7-3-2-6-24(23)26/h2-8,20-21,28H,9-19H2,1H3.
What are the key properties of N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
N-[2-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]ethyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide has a molecular weight of 545.73 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide is sourced from PubChem (CID 90726426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).