N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide

C₂₁H₂₉NO₇S — CID 10983024

About N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide

N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 10983024) has the molecular formula C₂₁H₂₉NO₇S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
• PubChem CID: 10983024
• Molecular Formula: C₂₁H₂₉NO₇S
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.17
• IUPAC Name: N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
• SMILES: COc1cc(CN(CC(OC)OC)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C21H29NO7S/c1-15-7-9-17(10-8-15)30(23,24)22(14-20(27-4)28-5)13-16-11-18(25-2)21(29-6)19(12-16)26-3/h7-12,20H,13-14H2,1-6H3
• InChIKey: LHFIPOQEWIBEIN-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?

The IUPAC name of N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (CID 10983024) is N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.

What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?

The canonical SMILES for N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is COc1cc(CN(CC(OC)OC)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.

What is the InChIKey of N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?

The InChIKey is LHFIPOQEWIBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7S/c1-15-7-9-17(10-8-15)30(23,24)22(14-20(27-4)28-5)13-16-11-18(25-2)21(29-6)19(12-16)26-3/h7-12,20H,13-14H2,1-6H3.

What are the key properties of N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?

N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 439.53 g/mol, XLogP of 2.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 10983024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10983024 — identifiers, structure, computed properties (public domain)

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