2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid

C34H37N3O7S — CID 18512072

About 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid

2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid (PubChem CID 18512072) has the molecular formula C34H37N3O7S and a molecular weight of 631.75 g/mol. Its IUPAC name is 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
• PubChem CID: 18512072
• Molecular Formula: C34H37N3O7S
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.24
• IUPAC Name: 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
• SMILES: Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCC(=O)O)c2)cc1
• InChI: InChI=1S/C34H37N3O7S/c1-25-31(36-45(2,41)42)13-7-14-32(25)37(23-26-9-4-3-5-10-26)24-27-16-18-28(19-17-27)44-30-12-6-11-29(21-30)43-20-8-15-33(38)35-22-34(39)40/h3-7,9-14,16-19,21,36H,8,15,20,22-24H2,1-2H3,(H,35,38)(H,39,40)
• InChIKey: GWONBVQQDPXRJG-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid?

The IUPAC name of 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid (CID 18512072) is 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid.

What is the SMILES notation for 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid?

The canonical SMILES for 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCC(=O)O)c2)cc1.

What is the InChIKey of 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid?

The InChIKey is GWONBVQQDPXRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O7S/c1-25-31(36-45(2,41)42)13-7-14-32(25)37(23-26-9-4-3-5-10-26)24-27-16-18-28(19-17-27)44-30-12-6-11-29(21-30)43-20-8-15-33(38)35-22-34(39)40/h3-7,9-14,16-19,21,36H,8,15,20,22-24H2,1-2H3,(H,35,38)(H,39,40).

What are the key properties of 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid?

2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid has a molecular weight of 631.75 g/mol, XLogP of 5.73, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid is sourced from PubChem (CID 18512072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).