2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate

C20H23N5O5S — CID 2929353

IUPAC2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccccc3)CN2)cc1
InChIInChI=1S/C20H23N5O5S/c1-15(26)23-17-7-9-18(10-8-17)31(28,29)24-20-21-13-25(14-22-20)11-12-30-19(27)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,26)(H2,21,22,24)
InChIKeyHBPHOVMLGLNVIU-UHFFFAOYSA-N
MW445.50 g/mol
LogP0.96
Rot. Bonds7

About 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate

2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate (PubChem CID 2929353) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate
PubChem CID2929353
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccccc3)CN2)cc1
InChIInChI=1S/C20H23N5O5S/c1-15(26)23-17-7-9-18(10-8-17)31(28,29)24-20-21-13-25(14-22-20)11-12-30-19(27)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,26)(H2,21,22,24)
InChIKeyHBPHOVMLGLNVIU-UHFFFAOYSA-N
XLogP0.96
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate?
The IUPAC name of 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate (CID 2929353) is 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate.
What is the SMILES notation for 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate?
The canonical SMILES for 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate is CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccccc3)CN2)cc1.
What is the InChIKey of 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate?
The InChIKey is HBPHOVMLGLNVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-15(26)23-17-7-9-18(10-8-17)31(28,29)24-20-21-13-25(14-22-20)11-12-30-19(27)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,26)(H2,21,22,24).
What are the key properties of 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate?
2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate has a molecular weight of 445.50 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-acetamidophenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl benzoate is sourced from PubChem (CID 2929353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).