5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

C27H27BrN2O7S2 — CID 68835027

About 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 68835027) has the molecular formula C27H27BrN2O7S2 and a molecular weight of 635.56 g/mol. Its IUPAC name is 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
• PubChem CID: 68835027
• Molecular Formula: C27H27BrN2O7S2
• Molecular Weight: 635.56 g/mol
• Exact Mass: 634.04
• IUPAC Name: 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CC4CCC3CN4S(=O)(=O)Cc3ccccc3)c2)c1Br
• InChI: InChI=1S/C27H27BrN2O7S2/c28-23-24(37-14-22(31)32)26(27(33)34)38-25(23)17-7-4-8-19(11-17)29-21-12-20-10-9-18(21)13-30(20)39(35,36)15-16-5-2-1-3-6-16/h1-8,11,18,20-21,29H,9-10,12-15H2,(H,31,32)(H,33,34)
• InChIKey: OXAFJSAJNKDFDU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 68835027) is 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CC4CCC3CN4S(=O)(=O)Cc3ccccc3)c2)c1Br.

What is the InChIKey of 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?

The InChIKey is OXAFJSAJNKDFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O7S2/c28-23-24(37-14-22(31)32)26(27(33)34)38-25(23)17-7-4-8-19(11-17)29-21-12-20-10-9-18(21)13-30(20)39(35,36)15-16-5-2-1-3-6-16/h1-8,11,18,20-21,29H,9-10,12-15H2,(H,31,32)(H,33,34).

What are the key properties of 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?

5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 635.56 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 68835027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).