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

C37H39N3O5S — CID 68928472

IUPAC3-(3-methyl-1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESCc1coc2ccc(C(CC(=O)NC3CCOc4cc(CN5CCCCC5)ccc43)NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIInChI=1S/C37H39N3O5S/c1-25-24-45-35-14-11-29(21-32(25)35)34(39-46(42,43)30-12-10-27-7-3-4-8-28(27)20-30)22-37(41)38-33-15-18-44-36-19-26(9-13-31(33)36)23-40-16-5-2-6-17-40/h3-4,7-14,19-21,24,33-34,39H,2,5-6,15-18,22-23H2,1H3,(H,38,41)
InChIKeyWLOXMACTLWBGNE-UHFFFAOYSA-N
MW637.80 g/mol
LogP6.93
Rot. Bonds9

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

3-(3-methyl-1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (PubChem CID 68928472) has the molecular formula C37H39N3O5S and a molecular weight of 637.80 g/mol. Its IUPAC name is 3-(3-methyl-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-(3-methyl-1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
PubChem CID68928472
Molecular FormulaC37H39N3O5S
Molecular Weight637.80 g/mol
Exact Mass637.26
IUPAC Name3-(3-methyl-1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESCc1coc2ccc(C(CC(=O)NC3CCOc4cc(CN5CCCCC5)ccc43)NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIInChI=1S/C37H39N3O5S/c1-25-24-45-35-14-11-29(21-32(25)35)34(39-46(42,43)30-12-10-27-7-3-4-8-28(27)20-30)22-37(41)38-33-15-18-44-36-19-26(9-13-31(33)36)23-40-16-5-2-6-17-40/h3-4,7-14,19-21,24,33-34,39H,2,5-6,15-18,22-23H2,1H3,(H,38,41)
InChIKeyWLOXMACTLWBGNE-UHFFFAOYSA-N
XLogP6.93
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-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-(3-methyl-1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide (CID 68928472) is 3-(3-methyl-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-(3-methyl-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-(3-methyl-1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide is Cc1coc2ccc(C(CC(=O)NC3CCOc4cc(CN5CCCCC5)ccc43)NS(=O)(=O)c3ccc4ccccc4c3)cc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
The InChIKey is WLOXMACTLWBGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O5S/c1-25-24-45-35-14-11-29(21-32(25)35)34(39-46(42,43)30-12-10-27-7-3-4-8-28(27)20-30)22-37(41)38-33-15-18-44-36-19-26(9-13-31(33)36)23-40-16-5-2-6-17-40/h3-4,7-14,19-21,24,33-34,39H,2,5-6,15-18,22-23H2,1H3,(H,38,41).
What are the key properties of 3-(3-methyl-1-benzofuran-5-yl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide?
3-(3-methyl-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 637.80 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-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 68928472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).