N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate

C22H32N8O8S2 — CID 90940240

About N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate

N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate (PubChem CID 90940240) has the molecular formula C22H32N8O8S2 and a molecular weight of 600.68 g/mol. Its IUPAC name is N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate.

Molecular Properties

• Compound Name: N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate
• PubChem CID: 90940240
• Molecular Formula: C22H32N8O8S2
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.18
• IUPAC Name: N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate
• SMILES: CCOC(=O)c1cc(NS(C)(=O)=O)ccc1C.Cc1ccc(NS(C)(=O)=O)cc1-c1nnc(N)o1.NNC(N)=O
• InChI: InChI=1S/C11H15NO4S.C10H12N4O3S.CH5N3O/c1-4-16-11(13)10-7-9(6-5-8(10)2)12-17(3,14)15;1-6-3-4-7(14-18(2,15)16)5-8(6)9-12-13-10(11)17-9;2-1(5)4-3/h5-7,12H,4H2,1-3H3;3-5,14H,1-2H3,(H2,11,13);3H2,(H3,2,4,5)
• InChIKey: MMVXFZIINWZHQN-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 264.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate?

The IUPAC name of N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate (CID 90940240) is N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate.

What is the SMILES notation for N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate?

The canonical SMILES for N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate is CCOC(=O)c1cc(NS(C)(=O)=O)ccc1C.Cc1ccc(NS(C)(=O)=O)cc1-c1nnc(N)o1.NNC(N)=O.

What is the InChIKey of N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate?

The InChIKey is MMVXFZIINWZHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S.C10H12N4O3S.CH5N3O/c1-4-16-11(13)10-7-9(6-5-8(10)2)12-17(3,14)15;1-6-3-4-7(14-18(2,15)16)5-8(6)9-12-13-10(11)17-9;2-1(5)4-3/h5-7,12H,4H2,1-3H3;3-5,14H,1-2H3,(H2,11,13);3H2,(H3,2,4,5).

What are the key properties of N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate?

N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate has a molecular weight of 600.68 g/mol, XLogP of 1.07, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-amino-1,3,4-oxadiazol-2-yl)-4-methylphenyl]methanesulfonamide;aminourea;ethyl 5-(methanesulfonamido)-2-methylbenzoate is sourced from PubChem (CID 90940240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).