[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C21H21ClN6O4S — CID 55459039

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 55459039) has the molecular formula C21H21ClN6O4S and a molecular weight of 488.96 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• PubChem CID: 55459039
• Molecular Formula: C21H21ClN6O4S
• Molecular Weight: 488.96 g/mol
• Exact Mass: 488.10
• IUPAC Name: [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• SMILES: CN(C)c1nc(N)nc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)n1
• InChI: InChI=1S/C21H21ClN6O4S/c1-27(2)21-25-18(24-20(23)26-21)12-32-19(29)14-7-8-15(22)17(11-14)33(30,31)28-10-9-13-5-3-4-6-16(13)28/h3-8,11H,9-10,12H2,1-2H3,(H2,23,24,25,26)
• InChIKey: NDZDUAALPBZGQY-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 131.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.96
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 55459039) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is CN(C)c1nc(N)nc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)n1.

What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The InChIKey is NDZDUAALPBZGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4S/c1-27(2)21-25-18(24-20(23)26-21)12-32-19(29)14-7-8-15(22)17(11-14)33(30,31)28-10-9-13-5-3-4-6-16(13)28/h3-8,11H,9-10,12H2,1-2H3,(H2,23,24,25,26).

What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 488.96 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 55459039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).