[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid

C26H24N4O6S — CID 140752621

About [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid

[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid (PubChem CID 140752621) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid
• PubChem CID: 140752621
• Molecular Formula: C26H24N4O6S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.14
• IUPAC Name: [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccccc1-c1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)ccn1
• InChI: InChI=1S/C26H24N4O6S/c31-25(22-9-5-13-30(22)37(34,35)24-15-18-6-1-4-10-23(18)36-24)28-16-17-11-12-27-21(14-17)19-7-2-3-8-20(19)29-26(32)33/h1-4,6-8,10-12,14-15,22,29H,5,9,13,16H2,(H,28,31)(H,32,33)/t22-/m0/s1
• InChIKey: WMEAXLNYWFWJKP-QFIPXVFZSA-N
• XLogP: 4.05
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid?

The IUPAC name of [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid (CID 140752621) is [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid.

What is the SMILES notation for [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid?

The canonical SMILES for [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid is O=C(O)Nc1ccccc1-c1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)ccn1.

What is the InChIKey of [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid?

The InChIKey is WMEAXLNYWFWJKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N4O6S/c31-25(22-9-5-13-30(22)37(34,35)24-15-18-6-1-4-10-23(18)36-24)28-16-17-11-12-27-21(14-17)19-7-2-3-8-20(19)29-26(32)33/h1-4,6-8,10-12,14-15,22,29H,5,9,13,16H2,(H,28,31)(H,32,33)/t22-/m0/s1.

What are the key properties of [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid?

[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid has a molecular weight of 520.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid is sourced from PubChem (CID 140752621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).