N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide

C25H34Cl2N6O3S — CID 77453597

About N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide

N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide (PubChem CID 77453597) has the molecular formula C25H34Cl2N6O3S and a molecular weight of 569.56 g/mol. Its IUPAC name is N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide
• PubChem CID: 77453597
• Molecular Formula: C25H34Cl2N6O3S
• Molecular Weight: 569.56 g/mol
• Exact Mass: 568.18
• IUPAC Name: N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide
• SMILES: Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCC(NS(C)(=O)=O)C2)CC1
• InChI: InChI=1S/C25H34Cl2N6O3S/c1-17-23(29-16-30-24(17)28-10-7-18-5-6-21(26)22(27)14-18)25(34)32-12-8-20(9-13-32)33-11-3-4-19(15-33)31-37(2,35)36/h5-6,14,16,19-20,31H,3-4,7-13,15H2,1-2H3,(H,28,29,30)
• InChIKey: KIECONNSZFXUND-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide (CID 77453597) is N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide is Cc1c(NCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCC(NS(C)(=O)=O)C2)CC1.

What is the InChIKey of N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide?

The InChIKey is KIECONNSZFXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N6O3S/c1-17-23(29-16-30-24(17)28-10-7-18-5-6-21(26)22(27)14-18)25(34)32-12-8-20(9-13-32)33-11-3-4-19(15-33)31-37(2,35)36/h5-6,14,16,19-20,31H,3-4,7-13,15H2,1-2H3,(H,28,29,30).

What are the key properties of N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide?

N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide has a molecular weight of 569.56 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 77453597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).