2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid

C31H29ClN2O6S — CID 90141581

About 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 90141581) has the molecular formula C31H29ClN2O6S and a molecular weight of 593.10 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 90141581
• Molecular Formula: C31H29ClN2O6S
• Molecular Weight: 593.10 g/mol
• Exact Mass: 592.14
• IUPAC Name: 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CCC#CCC(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1Cl
• InChI: InChI=1S/C31H29ClN2O6S/c1-2-3-4-8-25(18-21-10-12-22(13-11-21)30(35)33-16-17-41(37,38)39)31(36)34-27-15-14-24(19-26(27)32)29-20-23-7-5-6-9-28(23)40-29/h5-7,9-15,19-20,25H,2,8,16-18H2,1H3,(H,33,35)(H,34,36)(H,37,38,39)
• InChIKey: BCJCOWSLIQSYGV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.10
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid (CID 90141581) is 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid is CCC#CCC(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1Cl.

What is the InChIKey of 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is BCJCOWSLIQSYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O6S/c1-2-3-4-8-25(18-21-10-12-22(13-11-21)30(35)33-16-17-41(37,38)39)31(36)34-27-15-14-24(19-26(27)32)29-20-23-7-5-6-9-28(23)40-29/h5-7,9-15,19-20,25H,2,8,16-18H2,1H3,(H,33,35)(H,34,36)(H,37,38,39).

What are the key properties of 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 593.10 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 90141581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).