N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide

C24H24N4O5S — CID 25017596

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 25017596) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide
• PubChem CID: 25017596
• Molecular Formula: C24H24N4O5S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.15
• IUPAC Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide
• SMILES: COc1ncc(-c2cc3c(c(S(=O)(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCC3)cn1
• InChI: InChI=1S/C24H24N4O5S/c1-32-24-26-12-18(13-27-24)16-8-15-6-7-33-23(15)22(10-16)34(30,31)28-19(14-29)9-17-11-25-21-5-3-2-4-20(17)21/h2-5,8,10-13,19,25,28-29H,6-7,9,14H2,1H3/t19-/m1/s1
• InChIKey: QYJJNVABVNDODW-LJQANCHMSA-N
• XLogP: 2.45
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide?

The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 25017596) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide.

What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide?

The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide is COc1ncc(-c2cc3c(c(S(=O)(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCC3)cn1.

What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide?

The InChIKey is QYJJNVABVNDODW-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-32-24-26-12-18(13-27-24)16-8-15-6-7-33-23(15)22(10-16)34(30,31)28-19(14-29)9-17-11-25-21-5-3-2-4-20(17)21/h2-5,8,10-13,19,25,28-29H,6-7,9,14H2,1H3/t19-/m1/s1.

What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide?

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 480.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 25017596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).