sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate

C34H41N10NaO17S4 — CID 158303852

About sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate

sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate (PubChem CID 158303852) has the molecular formula C34H41N10NaO17S4 and a molecular weight of 1013.01 g/mol. Its IUPAC name is sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate.

Molecular Properties

• Compound Name: sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate
• PubChem CID: 158303852
• Molecular Formula: C34H41N10NaO17S4
• Molecular Weight: 1013.01 g/mol
• Exact Mass: 1012.14
• IUPAC Name: sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate
• SMILES: COC(=O)c1ccc(CNOOSC)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COC(=O)c1ccc(CNOOSC)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)cc(OC)n1.[Na+]
• InChI: InChI=1S/C17H21N5O9S2.C17H21N5O8S2.Na/c1-27-13-8-14(28-2)20-16(19-13)21-17(24)22-33(25,26)12-7-10(9-18-30-31-32-4)5-6-11(12)15(23)29-3;1-10-7-14(27-2)20-16(19-10)21-17(24)22-32(25,26)13-8-11(9-18-29-30-31-4)5-6-12(13)15(23)28-3;/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);/q;;+1/p-1
• InChIKey: ANDSQVCBPKDILX-UHFFFAOYSA-M
• XLogP: 0.13
• TPSA: 345.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.01
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate?

The IUPAC name of sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate (CID 158303852) is sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate.

What is the SMILES notation for sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate?

The canonical SMILES for sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate is COC(=O)c1ccc(CNOOSC)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COC(=O)c1ccc(CNOOSC)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)cc(OC)n1.[Na+].

What is the InChIKey of sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate?

The InChIKey is ANDSQVCBPKDILX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N5O9S2.C17H21N5O8S2.Na/c1-27-13-8-14(28-2)20-16(19-13)21-17(24)22-33(25,26)12-7-10(9-18-30-31-32-4)5-6-11(12)15(23)29-3;1-10-7-14(27-2)20-16(19-10)21-17(24)22-32(25,26)13-8-11(9-18-29-30-31-4)5-6-12(13)15(23)28-3;/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24);/q;;+1/p-1.

What are the key properties of sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate?

sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate has a molecular weight of 1013.01 g/mol, XLogP of 0.13, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[2-methoxycarbonyl-5-[(methylsulfanylperoxyamino)methyl]phenyl]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(methylsulfanylperoxyamino)methyl]benzoate is sourced from PubChem (CID 158303852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).