N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide

C27H37Cl2N5O3S — CID 158918075

About N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide

N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide (PubChem CID 158918075) has the molecular formula C27H37Cl2N5O3S and a molecular weight of 582.60 g/mol. Its IUPAC name is N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide
• PubChem CID: 158918075
• Molecular Formula: C27H37Cl2N5O3S
• Molecular Weight: 582.60 g/mol
• Exact Mass: 581.20
• IUPAC Name: N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide
• SMILES: Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(NS(=O)(=O)C(C)C)CC2)CC1
• InChI: InChI=1S/C27H37Cl2N5O3S/c1-18(2)38(36,37)32-21-8-12-33(13-9-21)22-10-14-34(15-11-22)27(35)26-19(3)25(30-17-31-26)7-5-20-4-6-23(28)24(29)16-20/h4,6,16-18,21-22,32H,5,7-15H2,1-3H3
• InChIKey: UCLQWGRWMSCJMC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide (CID 158918075) is N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide.

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

The canonical SMILES for N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide is Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(NS(=O)(=O)C(C)C)CC2)CC1.

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

The InChIKey is UCLQWGRWMSCJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N5O3S/c1-18(2)38(36,37)32-21-8-12-33(13-9-21)22-10-14-34(15-11-22)27(35)26-19(3)25(30-17-31-26)7-5-20-4-6-23(28)24(29)16-20/h4,6,16-18,21-22,32H,5,7-15H2,1-3H3.

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

N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide has a molecular weight of 582.60 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 158918075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).