4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide

C28H33N3OS — CID 167148461

IUPAC4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide
SMILESCC(C)c1cc(-c2ccncc2)cc2c1CC(NS(=O)c1ccc(CN(C)C)cc1)=CC2C
InChIInChI=1S/C28H33N3OS/c1-19(2)26-15-23(22-10-12-29-13-11-22)16-27-20(3)14-24(17-28(26)27)30-33(32)25-8-6-21(7-9-25)18-31(4)5/h6-16,19-20,30H,17-18H2,1-5H3
InChIKeyOQWOKHZAJGPMFG-UHFFFAOYSA-N
MW459.66 g/mol
LogP5.79
Rot. Bonds7

About 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide

4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide (PubChem CID 167148461) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide
PubChem CID167148461
Molecular FormulaC28H33N3OS
Molecular Weight459.66 g/mol
Exact Mass459.23
IUPAC Name4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide
SMILESCC(C)c1cc(-c2ccncc2)cc2c1CC(NS(=O)c1ccc(CN(C)C)cc1)=CC2C
InChIInChI=1S/C28H33N3OS/c1-19(2)26-15-23(22-10-12-29-13-11-22)16-27-20(3)14-24(17-28(26)27)30-33(32)25-8-6-21(7-9-25)18-31(4)5/h6-16,19-20,30H,17-18H2,1-5H3
InChIKeyOQWOKHZAJGPMFG-UHFFFAOYSA-N
XLogP5.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide (CID 167148461) is 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide is CC(C)c1cc(-c2ccncc2)cc2c1CC(NS(=O)c1ccc(CN(C)C)cc1)=CC2C.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide?
The InChIKey is OQWOKHZAJGPMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3OS/c1-19(2)26-15-23(22-10-12-29-13-11-22)16-27-20(3)14-24(17-28(26)27)30-33(32)25-8-6-21(7-9-25)18-31(4)5/h6-16,19-20,30H,17-18H2,1-5H3.
What are the key properties of 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide?
4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide has a molecular weight of 459.66 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-(4-methyl-8-propan-2-yl-6-pyridin-4-yl-1,4-dihydronaphthalen-2-yl)benzenesulfinamide is sourced from PubChem (CID 167148461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).