2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C30H31FN2O6S — CID 175094057

About 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 175094057) has the molecular formula C30H31FN2O6S and a molecular weight of 566.65 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 175094057
• Molecular Formula: C30H31FN2O6S
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: CC(C)(C)S(=O)(=O)N=C(CF)c1cccc(-c2cc(COc3cc(CN)ccc3CC(=O)O)cc3ccoc23)c1
• InChI: InChI=1S/C30H31FN2O6S/c1-30(2,3)40(36,37)33-26(16-31)22-6-4-5-21(14-22)25-12-20(11-24-9-10-38-29(24)25)18-39-27-13-19(17-32)7-8-23(27)15-28(34)35/h4-14H,15-18,32H2,1-3H3,(H,34,35)
• InChIKey: NRCIDVTWDADLOP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 132.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 175094057) is 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is CC(C)(C)S(=O)(=O)N=C(CF)c1cccc(-c2cc(COc3cc(CN)ccc3CC(=O)O)cc3ccoc23)c1.

What is the InChIKey of 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The InChIKey is NRCIDVTWDADLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O6S/c1-30(2,3)40(36,37)33-26(16-31)22-6-4-5-21(14-22)25-12-20(11-24-9-10-38-29(24)25)18-39-27-13-19(17-32)7-8-23(27)15-28(34)35/h4-14H,15-18,32H2,1-3H3,(H,34,35).

What are the key properties of 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 566.65 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(aminomethyl)-2-[[7-[3-[N-tert-butylsulfonyl-C-(fluoromethyl)carbonimidoyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 175094057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).