N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide

C26H40N6O4S — CID 143632101

About N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide

N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide (PubChem CID 143632101) has the molecular formula C26H40N6O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
• PubChem CID: 143632101
• Molecular Formula: C26H40N6O4S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.28
• IUPAC Name: N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
• SMILES: COc1ccc(S(=O)(=O)N(C)CCC(=O)Nc2cc(C)c(N3CCC(CCN(C)C)CC3)nn2)c(C)c1
• InChI: InChI=1S/C26H40N6O4S/c1-19-17-22(36-6)7-8-23(19)37(34,35)31(5)14-12-25(33)27-24-18-20(2)26(29-28-24)32-15-10-21(11-16-32)9-13-30(3)4/h7-8,17-18,21H,9-16H2,1-6H3,(H,27,28,33)
• InChIKey: HVIASTOSOZZLKZ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide?

The IUPAC name of N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide (CID 143632101) is N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide.

What is the SMILES notation for N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide?

The canonical SMILES for N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide is COc1ccc(S(=O)(=O)N(C)CCC(=O)Nc2cc(C)c(N3CCC(CCN(C)C)CC3)nn2)c(C)c1.

What is the InChIKey of N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide?

The InChIKey is HVIASTOSOZZLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O4S/c1-19-17-22(36-6)7-8-23(19)37(34,35)31(5)14-12-25(33)27-24-18-20(2)26(29-28-24)32-15-10-21(11-16-32)9-13-30(3)4/h7-8,17-18,21H,9-16H2,1-6H3,(H,27,28,33).

What are the key properties of N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide?

N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide has a molecular weight of 532.71 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide is sourced from PubChem (CID 143632101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).