2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid

C27H22N2O7S — CID 137357392

About 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid

2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid (PubChem CID 137357392) has the molecular formula C27H22N2O7S and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid
• PubChem CID: 137357392
• Molecular Formula: C27H22N2O7S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.11
• IUPAC Name: 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid
• SMILES: O=C(O)COS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1
• InChI: InChI=1S/C27H22N2O7S/c30-25(29-17-22-7-2-1-5-19(22)9-10-20-6-3-4-8-24(20)29)15-16-28-27(33)21-11-13-23(14-12-21)37(34,35)36-18-26(31)32/h1-8,11-14H,15-18H2,(H,28,33)(H,31,32)
• InChIKey: GSEDIIMQZNHOQR-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid?

The IUPAC name of 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid (CID 137357392) is 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid.

What is the SMILES notation for 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid?

The canonical SMILES for 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid is O=C(O)COS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1.

What is the InChIKey of 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid?

The InChIKey is GSEDIIMQZNHOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7S/c30-25(29-17-22-7-2-1-5-19(22)9-10-20-6-3-4-8-24(20)29)15-16-28-27(33)21-11-13-23(14-12-21)37(34,35)36-18-26(31)32/h1-8,11-14H,15-18H2,(H,28,33)(H,31,32).

What are the key properties of 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid?

2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid has a molecular weight of 518.55 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]sulfonyloxyacetic acid is sourced from PubChem (CID 137357392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).