3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide

C36H37N3O5S — CID 68934901

IUPAC3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc2occc2c1)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C36H37N3O5S/c40-36(37-32-15-19-44-35-20-25(8-12-31(32)35)24-39-16-4-1-5-17-39)23-33(28-10-13-34-29(21-28)14-18-43-34)38-45(41,42)30-11-9-26-6-2-3-7-27(26)22-30/h2-3,6-14,18,20-22,32-33,38H,1,4-5,15-17,19,23-24H2,(H,37,40)
InChIKeyBEDRTCCJHSCJSU-UHFFFAOYSA-N
MW623.78 g/mol
LogP6.62
Rot. Bonds9

About 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide

3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (PubChem CID 68934901) has the molecular formula C36H37N3O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
PubChem CID68934901
Molecular FormulaC36H37N3O5S
Molecular Weight623.78 g/mol
Exact Mass623.25
IUPAC Name3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc2occc2c1)NC1CCOc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C36H37N3O5S/c40-36(37-32-15-19-44-35-20-25(8-12-31(32)35)24-39-16-4-1-5-17-39)23-33(28-10-13-34-29(21-28)14-18-43-34)38-45(41,42)30-11-9-26-6-2-3-7-27(26)22-30/h2-3,6-14,18,20-22,32-33,38H,1,4-5,15-17,19,23-24H2,(H,37,40)
InChIKeyBEDRTCCJHSCJSU-UHFFFAOYSA-N
XLogP6.62
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The IUPAC name of 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (CID 68934901) is 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The canonical SMILES for 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide is O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc2occc2c1)NC1CCOc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The InChIKey is BEDRTCCJHSCJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5S/c40-36(37-32-15-19-44-35-20-25(8-12-31(32)35)24-39-16-4-1-5-17-39)23-33(28-10-13-34-29(21-28)14-18-43-34)38-45(41,42)30-11-9-26-6-2-3-7-27(26)22-30/h2-3,6-14,18,20-22,32-33,38H,1,4-5,15-17,19,23-24H2,(H,37,40).
What are the key properties of 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide has a molecular weight of 623.78 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide is sourced from PubChem (CID 68934901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).