2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid

C21H22ClFN4O6S — CID 86689084

IUPAC2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCS(=O)(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H22ClFN4O6S/c1-13(2)33-18-8-7-16(11-17(18)23)24-19-25-20(28)26(9-10-34(30,31)32)21(29)27(19)12-14-3-5-15(22)6-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,28)(H,30,31,32)
InChIKeyRZHOYCJKHWEMSL-UHFFFAOYSA-N
MW512.95 g/mol
LogP2.66
Rot. Bonds9

About 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid (PubChem CID 86689084) has the molecular formula C21H22ClFN4O6S and a molecular weight of 512.95 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid
PubChem CID86689084
Molecular FormulaC21H22ClFN4O6S
Molecular Weight512.95 g/mol
Exact Mass512.09
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n(CCS(=O)(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C21H22ClFN4O6S/c1-13(2)33-18-8-7-16(11-17(18)23)24-19-25-20(28)26(9-10-34(30,31)32)21(29)27(19)12-14-3-5-15(22)6-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,28)(H,30,31,32)
InChIKeyRZHOYCJKHWEMSL-UHFFFAOYSA-N
XLogP2.66
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid (CID 86689084) is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid is CC(C)Oc1ccc(Nc2nc(=O)n(CCS(=O)(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid?
The InChIKey is RZHOYCJKHWEMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O6S/c1-13(2)33-18-8-7-16(11-17(18)23)24-19-25-20(28)26(9-10-34(30,31)32)21(29)27(19)12-14-3-5-15(22)6-4-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,28)(H,30,31,32).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid?
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid has a molecular weight of 512.95 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 86689084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).