3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide

C33H46N4O4S — CID 130402860

About 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide (PubChem CID 130402860) has the molecular formula C33H46N4O4S and a molecular weight of 594.82 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide
• PubChem CID: 130402860
• Molecular Formula: C33H46N4O4S
• Molecular Weight: 594.82 g/mol
• Exact Mass: 594.32
• IUPAC Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide
• SMILES: CCN(c1cc(-c2ccc(S(C)(=O)=O)cc2)cc(C(=O)NCC2=C(C)C=C(C)NC2O)c1C)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C33H46N4O4S/c1-8-37(27-13-11-26(12-14-27)36(5)6)31-19-25(24-9-15-28(16-10-24)42(7,40)41)18-29(23(31)4)32(38)34-20-30-21(2)17-22(3)35-33(30)39/h9-10,15-19,26-27,33,35,39H,8,11-14,20H2,1-7H3,(H,34,38)
• InChIKey: JPDDADZDCKGUMC-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide?

The IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide (CID 130402860) is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide.

What is the SMILES notation for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide?

The canonical SMILES for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide is CCN(c1cc(-c2ccc(S(C)(=O)=O)cc2)cc(C(=O)NCC2=C(C)C=C(C)NC2O)c1C)C1CCC(N(C)C)CC1.

What is the InChIKey of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide?

The InChIKey is JPDDADZDCKGUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O4S/c1-8-37(27-13-11-26(12-14-27)36(5)6)31-19-25(24-9-15-28(16-10-24)42(7,40)41)18-29(23(31)4)32(38)34-20-30-21(2)17-22(3)35-33(30)39/h9-10,15-19,26-27,33,35,39H,8,11-14,20H2,1-7H3,(H,34,38).

What are the key properties of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide?

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide has a molecular weight of 594.82 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 130402860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).