3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid

C37H34N4O6S — CID 88869261

About 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid

3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid (PubChem CID 88869261) has the molecular formula C37H34N4O6S and a molecular weight of 662.77 g/mol. Its IUPAC name is 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid
• PubChem CID: 88869261
• Molecular Formula: C37H34N4O6S
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.22
• IUPAC Name: 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid
• SMILES: [C-]#[N+]c1ccc(CN(Cc2ccc(Oc3cc(OCCc4cccnc4)cc(C(=O)O)c3)cc2)c2cccc(NS(C)(=O)=O)c2C)cc1
• InChI: InChI=1S/C37H34N4O6S/c1-26-35(40-48(3,44)45)7-4-8-36(26)41(24-28-9-13-31(38-2)14-10-28)25-29-11-15-32(16-12-29)47-34-21-30(37(42)43)20-33(22-34)46-19-17-27-6-5-18-39-23-27/h4-16,18,20-23,40H,17,19,24-25H2,1,3H3,(H,42,43)
• InChIKey: TWDXFOQQHJINIK-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 122.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid?

The IUPAC name of 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid (CID 88869261) is 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid.

What is the SMILES notation for 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid?

The canonical SMILES for 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid is [C-]#[N+]c1ccc(CN(Cc2ccc(Oc3cc(OCCc4cccnc4)cc(C(=O)O)c3)cc2)c2cccc(NS(C)(=O)=O)c2C)cc1.

What is the InChIKey of 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid?

The InChIKey is TWDXFOQQHJINIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O6S/c1-26-35(40-48(3,44)45)7-4-8-36(26)41(24-28-9-13-31(38-2)14-10-28)25-29-11-15-32(16-12-29)47-34-21-30(37(42)43)20-33(22-34)46-19-17-27-6-5-18-39-23-27/h4-16,18,20-23,40H,17,19,24-25H2,1,3H3,(H,42,43).

What are the key properties of 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid?

3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid has a molecular weight of 662.77 g/mol, XLogP of 7.63, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid is sourced from PubChem (CID 88869261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).