2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide

C30H36N2O3S — CID 76571795

IUPAC2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide
SMILESCC(=Cc1ccccc1)CN(CC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1)C(=O)C(C)C
InChIInChI=1S/C30H36N2O3S/c1-23(2)30(33)31(21-24(3)20-25-10-5-4-6-11-25)22-26-16-18-32(19-17-26)36(34,35)29-15-9-13-27-12-7-8-14-28(27)29/h4-15,20,23,26H,16-19,21-22H2,1-3H3
InChIKeyOVGXFOKCFXGRMA-UHFFFAOYSA-N
MW504.70 g/mol
LogP5.83
Rot. Bonds8

About 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide

2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide (PubChem CID 76571795) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide
PubChem CID76571795
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Name2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide
SMILESCC(=Cc1ccccc1)CN(CC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1)C(=O)C(C)C
InChIInChI=1S/C30H36N2O3S/c1-23(2)30(33)31(21-24(3)20-25-10-5-4-6-11-25)22-26-16-18-32(19-17-26)36(34,35)29-15-9-13-27-12-7-8-14-28(27)29/h4-15,20,23,26H,16-19,21-22H2,1-3H3
InChIKeyOVGXFOKCFXGRMA-UHFFFAOYSA-N
XLogP5.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide?
The IUPAC name of 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide (CID 76571795) is 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide.
What is the SMILES notation for 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide?
The canonical SMILES for 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide is CC(=Cc1ccccc1)CN(CC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1)C(=O)C(C)C.
What is the InChIKey of 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide?
The InChIKey is OVGXFOKCFXGRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-23(2)30(33)31(21-24(3)20-25-10-5-4-6-11-25)22-26-16-18-32(19-17-26)36(34,35)29-15-9-13-27-12-7-8-14-28(27)29/h4-15,20,23,26H,16-19,21-22H2,1-3H3.
What are the key properties of 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide?
2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide has a molecular weight of 504.70 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-3-phenylprop-2-enyl)-N-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]propanamide is sourced from PubChem (CID 76571795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).