(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

C22H23N5O7S2 — CID 94862607

About (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 94862607) has the molecular formula C22H23N5O7S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
• PubChem CID: 94862607
• Molecular Formula: C22H23N5O7S2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.10
• IUPAC Name: (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C22H23N5O7S2/c1-15(27(35(2,29)30)17-6-9-19-20(14-17)34-13-12-33-19)21(28)25-16-4-7-18(8-5-16)36(31,32)26-22-23-10-3-11-24-22/h3-11,14-15H,12-13H2,1-2H3,(H,25,28)(H,23,24,26)/t15-/m0/s1
• InChIKey: BAERABDDSNRONQ-HNNXBMFYSA-N
• XLogP: 1.84
• TPSA: 156.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

The IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (CID 94862607) is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

What is the SMILES notation for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

The canonical SMILES for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

The InChIKey is BAERABDDSNRONQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5O7S2/c1-15(27(35(2,29)30)17-6-9-19-20(14-17)34-13-12-33-19)21(28)25-16-4-7-18(8-5-16)36(31,32)26-22-23-10-3-11-24-22/h3-11,14-15H,12-13H2,1-2H3,(H,25,28)(H,23,24,26)/t15-/m0/s1.

What are the key properties of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 533.59 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 94862607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).