[3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate

C37H34BrN3O7S2 — CID 175795347

About [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate

[3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate (PubChem CID 175795347) has the molecular formula C37H34BrN3O7S2 and a molecular weight of 776.73 g/mol. Its IUPAC name is [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate
• PubChem CID: 175795347
• Molecular Formula: C37H34BrN3O7S2
• Molecular Weight: 776.73 g/mol
• Exact Mass: 775.10
• IUPAC Name: [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate
• SMILES: Cc1cc(C(=O)OC(=O)c2ccco2)cc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2N2CCC(NC(=O)c3sccc3Br)CC2)c1
• InChI: InChI=1S/C37H34BrN3O7S2/c1-25-22-27(36(43)48-37(44)33-12-7-20-47-33)24-29(23-25)50(45,46)41(19-13-26-8-3-2-4-9-26)32-11-6-5-10-31(32)40-17-14-28(15-18-40)39-35(42)34-30(38)16-21-49-34/h2-12,16,20-24,28H,13-15,17-19H2,1H3,(H,39,42)
• InChIKey: VAHHSGCZZHEHFX-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.73
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate?

The IUPAC name of [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate (CID 175795347) is [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate.

What is the SMILES notation for [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate?

The canonical SMILES for [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate is Cc1cc(C(=O)OC(=O)c2ccco2)cc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2N2CCC(NC(=O)c3sccc3Br)CC2)c1.

What is the InChIKey of [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate?

The InChIKey is VAHHSGCZZHEHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34BrN3O7S2/c1-25-22-27(36(43)48-37(44)33-12-7-20-47-33)24-29(23-25)50(45,46)41(19-13-26-8-3-2-4-9-26)32-11-6-5-10-31(32)40-17-14-28(15-18-40)39-35(42)34-30(38)16-21-49-34/h2-12,16,20-24,28H,13-15,17-19H2,1H3,(H,39,42).

What are the key properties of [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate?

[3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate has a molecular weight of 776.73 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate is sourced from PubChem (CID 175795347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).