6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione

C24H27ClN5O5S+ — CID 2570548

About 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 2570548) has the molecular formula C24H27ClN5O5S+ and a molecular weight of 533.03 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione
• PubChem CID: 2570548
• Molecular Formula: C24H27ClN5O5S+
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.14
• IUPAC Name: 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione
• SMILES: Cn1c(=O)c(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C24H26ClN5O5S/c1-27-23(32)21(22(26)30(24(27)33)15-17-5-3-2-4-6-17)20(31)16-28-11-13-29(14-12-28)36(34,35)19-9-7-18(25)8-10-19/h2-10H,11-16,26H2,1H3/p+1
• InChIKey: CAYAIGGUCZJDFL-UHFFFAOYSA-O
• XLogP: -0.40
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione (CID 2570548) is 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)c(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(N)n(Cc2ccccc2)c1=O.

What is the InChIKey of 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione?

The InChIKey is CAYAIGGUCZJDFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26ClN5O5S/c1-27-23(32)21(22(26)30(24(27)33)15-17-5-3-2-4-6-17)20(31)16-28-11-13-29(14-12-28)36(34,35)19-9-7-18(25)8-10-19/h2-10H,11-16,26H2,1H3/p+1.

What are the key properties of 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione?

6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 533.03 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 2570548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).