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

C26H35Cl2N5O3S — CID 159483147

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

N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide (PubChem CID 159483147) has the molecular formula C26H35Cl2N5O3S and a molecular weight of 568.57 g/mol. Its IUPAC name is N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide
• PubChem CID: 159483147
• Molecular Formula: C26H35Cl2N5O3S
• Molecular Weight: 568.57 g/mol
• Exact Mass: 567.18
• IUPAC Name: N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide
• SMILES: Cc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC[C@@H](NS(C)(=O)=O)C2)CC1
• InChI: InChI=1S/C26H35Cl2N5O3S/c1-18-24(7-3-5-19-8-9-22(27)23(28)15-19)29-17-30-25(18)26(34)32-13-10-21(11-14-32)33-12-4-6-20(16-33)31-37(2,35)36/h8-9,15,17,20-21,31H,3-7,10-14,16H2,1-2H3/t20-/m1/s1
• InChIKey: LXGDZPBCCSISPK-HXUWFJFHSA-N
• XLogP: 3.89
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide (CID 159483147) is N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide.

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

The canonical SMILES for N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide is Cc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC[C@@H](NS(C)(=O)=O)C2)CC1.

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

The InChIKey is LXGDZPBCCSISPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35Cl2N5O3S/c1-18-24(7-3-5-19-8-9-22(27)23(28)15-19)29-17-30-25(18)26(34)32-13-10-21(11-14-32)33-12-4-6-20(16-33)31-37(2,35)36/h8-9,15,17,20-21,31H,3-7,10-14,16H2,1-2H3/t20-/m1/s1.

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

N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide has a molecular weight of 568.57 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 159483147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).