5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C23H23N7O9S — CID 137035005

About 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 137035005) has the molecular formula C23H23N7O9S and a molecular weight of 573.54 g/mol. Its IUPAC name is 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
• PubChem CID: 137035005
• Molecular Formula: C23H23N7O9S
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.13
• IUPAC Name: 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
• SMILES: O=c1[nH]c(O)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)[nH]1
• InChI: InChI=1S/C23H23N7O9S/c31-21-16(22(32)26-23(33)25-21)11-24-27-17-3-2-15(30(34)35)10-20(17)40(36,37)29-7-5-28(6-8-29)12-14-1-4-18-19(9-14)39-13-38-18/h1-4,9-11,27H,5-8,12-13H2,(H3,25,26,31,32,33)
• InChIKey: ZNWZOIQFLLXPAB-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 212.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 137035005) is 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)[nH]1.

What is the InChIKey of 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?

The InChIKey is ZNWZOIQFLLXPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O9S/c31-21-16(22(32)26-23(33)25-21)11-24-27-17-3-2-15(30(34)35)10-20(17)40(36,37)29-7-5-28(6-8-29)12-14-1-4-18-19(9-14)39-13-38-18/h1-4,9-11,27H,5-8,12-13H2,(H3,25,26,31,32,33).

What are the key properties of 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione?

5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 573.54 g/mol, XLogP of 0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 137035005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).