(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

C24H27N5O7S2 — CID 99644767

About (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 99644767) has the molecular formula C24H27N5O7S2 and a molecular weight of 561.64 g/mol. Its IUPAC name is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 99644767
• Molecular Formula: C24H27N5O7S2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.14
• IUPAC Name: (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)n1
• InChI: InChI=1S/C24H27N5O7S2/c1-15-13-16(2)26-24(25-15)28-38(33,34)20-8-5-18(6-9-20)27-23(30)17(3)29(37(4,31)32)19-7-10-21-22(14-19)36-12-11-35-21/h5-10,13-14,17H,11-12H2,1-4H3,(H,27,30)(H,25,26,28)/t17-/m1/s1
• InChIKey: BJKGWRMCFCHHEX-QGZVFWFLSA-N
• XLogP: 2.46
• TPSA: 156.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 99644767) is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

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

The canonical SMILES for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)n1.

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

The InChIKey is BJKGWRMCFCHHEX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N5O7S2/c1-15-13-16(2)26-24(25-15)28-38(33,34)20-8-5-18(6-9-20)27-23(30)17(3)29(37(4,31)32)19-7-10-21-22(14-19)36-12-11-35-21/h5-10,13-14,17H,11-12H2,1-4H3,(H,27,30)(H,25,26,28)/t17-/m1/s1.

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

(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 561.64 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 99644767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).