3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide

C32H34N4O6S — CID 11585223

IUPAC3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
SMILESCOc1ccc2cc(S(=O)(=O)NC(CC(=O)NCC3CCN(c4ccncc4)CC3)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C32H34N4O6S/c1-40-27-5-2-24-17-28(6-3-23(24)16-27)43(38,39)35-29(25-4-7-30-31(18-25)42-21-41-30)19-32(37)34-20-22-10-14-36(15-11-22)26-8-12-33-13-9-26/h2-9,12-13,16-18,22,29,35H,10-11,14-15,19-21H2,1H3,(H,34,37)
InChIKeyHKESLYDXXLZECD-UHFFFAOYSA-N
MW602.71 g/mol
LogP4.41
Rot. Bonds10

About 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide

3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide (PubChem CID 11585223) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
PubChem CID11585223
Molecular FormulaC32H34N4O6S
Molecular Weight602.71 g/mol
Exact Mass602.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
SMILESCOc1ccc2cc(S(=O)(=O)NC(CC(=O)NCC3CCN(c4ccncc4)CC3)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C32H34N4O6S/c1-40-27-5-2-24-17-28(6-3-23(24)16-27)43(38,39)35-29(25-4-7-30-31(18-25)42-21-41-30)19-32(37)34-20-22-10-14-36(15-11-22)26-8-12-33-13-9-26/h2-9,12-13,16-18,22,29,35H,10-11,14-15,19-21H2,1H3,(H,34,37)
InChIKeyHKESLYDXXLZECD-UHFFFAOYSA-N
XLogP4.41
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide (CID 11585223) is 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide is COc1ccc2cc(S(=O)(=O)NC(CC(=O)NCC3CCN(c4ccncc4)CC3)c3ccc4c(c3)OCO4)ccc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide?
The InChIKey is HKESLYDXXLZECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6S/c1-40-27-5-2-24-17-28(6-3-23(24)16-27)43(38,39)35-29(25-4-7-30-31(18-25)42-21-41-30)19-32(37)34-20-22-10-14-36(15-11-22)26-8-12-33-13-9-26/h2-9,12-13,16-18,22,29,35H,10-11,14-15,19-21H2,1H3,(H,34,37).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide has a molecular weight of 602.71 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide is sourced from PubChem (CID 11585223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).