2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid

C33H31N3O8S2 — CID 91048623

About 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid

2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid (PubChem CID 91048623) has the molecular formula C33H31N3O8S2 and a molecular weight of 661.76 g/mol. Its IUPAC name is 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
• PubChem CID: 91048623
• Molecular Formula: C33H31N3O8S2
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.16
• IUPAC Name: 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
• SMILES: Cc1c(C(=O)Nc2ccc(-c3ccc(N(C(C(=O)O)C(C)C)S(=O)O)cc3)cc2)oc2cccc(NS(=O)(=O)c3ccccc3)c12
• InChI: InChI=1S/C33H31N3O8S2/c1-20(2)30(33(38)39)36(45(40)41)25-18-14-23(15-19-25)22-12-16-24(17-13-22)34-32(37)31-21(3)29-27(10-7-11-28(29)44-31)35-46(42,43)26-8-5-4-6-9-26/h4-20,30,35H,1-3H3,(H,34,37)(H,38,39)(H,40,41)
• InChIKey: BWEIWFISQUWJOW-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?

The IUPAC name of 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid (CID 91048623) is 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?

The canonical SMILES for 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(N(C(C(=O)O)C(C)C)S(=O)O)cc3)cc2)oc2cccc(NS(=O)(=O)c3ccccc3)c12.

What is the InChIKey of 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?

The InChIKey is BWEIWFISQUWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O8S2/c1-20(2)30(33(38)39)36(45(40)41)25-18-14-23(15-19-25)22-12-16-24(17-13-22)34-32(37)31-21(3)29-27(10-7-11-28(29)44-31)35-46(42,43)26-8-5-4-6-9-26/h4-20,30,35H,1-3H3,(H,34,37)(H,38,39)(H,40,41).

What are the key properties of 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?

2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid has a molecular weight of 661.76 g/mol, XLogP of 6.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(benzenesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid is sourced from PubChem (CID 91048623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).