N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide

C30H32N4O5S — CID 141234150

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 141234150) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide
• PubChem CID: 141234150
• Molecular Formula: C30H32N4O5S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.21
• IUPAC Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide
• SMILES: COCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(Cn2c(C)nc3ccccc32)cc1
• InChI: InChI=1S/C30H32N4O5S/c1-21-22(2)32-39-30(21)34(20-38-18-17-37-4)40(35,36)29-12-8-5-9-26(29)25-15-13-24(14-16-25)19-33-23(3)31-27-10-6-7-11-28(27)33/h5-16H,17-20H2,1-4H3
• InChIKey: OAQXFJDPZULHHO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 99.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide (CID 141234150) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide is COCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(Cn2c(C)nc3ccccc32)cc1.

What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide?

The InChIKey is OAQXFJDPZULHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-21-22(2)32-39-30(21)34(20-38-18-17-37-4)40(35,36)29-12-8-5-9-26(29)25-15-13-24(14-16-25)19-33-23(3)31-27-10-6-7-11-28(27)33/h5-16H,17-20H2,1-4H3.

What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide?

N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 560.68 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 141234150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).