Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate

C₂₃H₃₁N₇O₅S — CID 176857887

About Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate

Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate (PubChem CID 176857887) has the molecular formula C₂₃H₃₁N₇O₅S and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate
• PubChem CID: 176857887
• Molecular Formula: C₂₃H₃₁N₇O₅S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.21
• IUPAC Name: tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(S(N)(=O)=O)ccc2n1C/C=C/CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31N7O5S/c1-6-30-19(13-15(2)28-30)20(31)27-21-26-17-14-16(36(24,33)34)9-10-18(17)29(21)12-8-7-11-25-22(32)35-23(3,4)5/h7-10,13-14H,6,11-12H2,1-5H3,(H,25,32)(H2,24,33,34)(H,26,27,31)/b8-7+
• InChIKey: DYECKTGAWSXKLG-BQYQJAHWSA-N
• XLogP: 2.54
• TPSA: 163.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate?

The IUPAC name of Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate (CID 176857887) is tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate.

What is the SMILES notation for Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate?

The canonical SMILES for Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(S(N)(=O)=O)ccc2n1C/C=C/CNC(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate?

The InChIKey is DYECKTGAWSXKLG-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H31N7O5S/c1-6-30-19(13-15(2)28-30)20(31)27-21-26-17-14-16(36(24,33)34)9-10-18(17)29(21)12-8-7-11-25-22(32)35-23(3,4)5/h7-10,13-14H,6,11-12H2,1-5H3,(H,25,32)(H2,24,33,34)(H,26,27,31)/b8-7+.

What are the key properties of Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate?

Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate has a molecular weight of 517.61 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]carbamate is sourced from PubChem (CID 176857887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176857887 — identifiers, structure, computed properties (public domain)

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