(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate

C17H22N6O4S — CID 55390076

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESNc1nc(N)nc(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C17H22N6O4S/c18-16-20-14(21-17(19)22-16)11-27-15(24)12-5-7-13(8-6-12)28(25,26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-11H2,(H4,18,19,20,21,22)
InChIKeyKJPONHFFNXNEJB-UHFFFAOYSA-N
MW406.47 g/mol
LogP0.96
Rot. Bonds5

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 55390076) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID55390076
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESNc1nc(N)nc(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C17H22N6O4S/c18-16-20-14(21-17(19)22-16)11-27-15(24)12-5-7-13(8-6-12)28(25,26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-11H2,(H4,18,19,20,21,22)
InChIKeyKJPONHFFNXNEJB-UHFFFAOYSA-N
XLogP0.96
TPSA154.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 55458738
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 4044191
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
(5-methyl-1,2-oxazol-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 8937003
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
2-[(4,6-diamino-1,3,5-triazin-2-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 16601995

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate (CID 55390076) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate is Nc1nc(N)nc(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is KJPONHFFNXNEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c18-16-20-14(21-17(19)22-16)11-27-15(24)12-5-7-13(8-6-12)28(25,26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-11H2,(H4,18,19,20,21,22).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 406.47 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 55390076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).