N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide

C44H61N7O8S — CID 159508593

About N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide

N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide (PubChem CID 159508593) has the molecular formula C44H61N7O8S and a molecular weight of 848.08 g/mol. Its IUPAC name is N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide
• PubChem CID: 159508593
• Molecular Formula: C44H61N7O8S
• Molecular Weight: 848.08 g/mol
• Exact Mass: 847.43
• IUPAC Name: N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide
• SMILES: CCN(c1ccc2c(c1)nc(C(C)(C)OC)n2CC1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.CCNc1ccc2c(c1)nc(C(C)(C)OC)n2CC1CCOCC1
• InChI: InChI=1S/C25H32N4O6S.C19H29N3O2/c1-5-28(36(32,33)21-9-6-19(7-10-21)29(30)31)20-8-11-23-22(16-20)26-24(25(2,3)34-4)27(23)17-18-12-14-35-15-13-18;1-5-20-15-6-7-17-16(12-15)21-18(19(2,3)23-4)22(17)13-14-8-10-24-11-9-14/h6-11,16,18H,5,12-15,17H2,1-4H3;6-7,12,14,20H,5,8-11,13H2,1-4H3
• InChIKey: MAHUHJVNZPNBRF-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 165.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.08
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide?

The IUPAC name of N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide (CID 159508593) is N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide?

The canonical SMILES for N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide is CCN(c1ccc2c(c1)nc(C(C)(C)OC)n2CC1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.CCNc1ccc2c(c1)nc(C(C)(C)OC)n2CC1CCOCC1.

What is the InChIKey of N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide?

The InChIKey is MAHUHJVNZPNBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S.C19H29N3O2/c1-5-28(36(32,33)21-9-6-19(7-10-21)29(30)31)20-8-11-23-22(16-20)26-24(25(2,3)34-4)27(23)17-18-12-14-35-15-13-18;1-5-20-15-6-7-17-16(12-15)21-18(19(2,3)23-4)22(17)13-14-8-10-24-11-9-14/h6-11,16,18H,5,12-15,17H2,1-4H3;6-7,12,14,20H,5,8-11,13H2,1-4H3.

What are the key properties of N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide?

N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide has a molecular weight of 848.08 g/mol, XLogP of 8.24, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-amine;N-ethyl-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 159508593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).