2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid

C21H23FN4O3S — CID 174711011

IUPAC2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid
SMILESCCCCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CCS(=O)O)c2)n1
InChIInChI=1S/C21H23FN4O3S/c1-2-3-10-29-19-13-16(22)7-8-18(19)20-23-14-24-21(26-20)25-17-6-4-5-15(12-17)9-11-30(27)28/h4-8,12-14H,2-3,9-11H2,1H3,(H,27,28)(H,23,24,25,26)
InChIKeyFMZWKVJULOLCQO-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.36
Rot. Bonds10

About 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid

2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid (PubChem CID 174711011) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid.

Molecular Properties

Compound Name2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid
PubChem CID174711011
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid
SMILESCCCCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CCS(=O)O)c2)n1
InChIInChI=1S/C21H23FN4O3S/c1-2-3-10-29-19-13-16(22)7-8-18(19)20-23-14-24-21(26-20)25-17-6-4-5-15(12-17)9-11-30(27)28/h4-8,12-14H,2-3,9-11H2,1H3,(H,27,28)(H,23,24,25,26)
InChIKeyFMZWKVJULOLCQO-UHFFFAOYSA-N
XLogP4.36
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid?
The IUPAC name of 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid (CID 174711011) is 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid.
What is the SMILES notation for 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid?
The canonical SMILES for 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid is CCCCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CCS(=O)O)c2)n1.
What is the InChIKey of 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid?
The InChIKey is FMZWKVJULOLCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-2-3-10-29-19-13-16(22)7-8-18(19)20-23-14-24-21(26-20)25-17-6-4-5-15(12-17)9-11-30(27)28/h4-8,12-14H,2-3,9-11H2,1H3,(H,27,28)(H,23,24,25,26).
What are the key properties of 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid?
2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid has a molecular weight of 430.51 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-butoxy-4-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]ethanesulfinic acid is sourced from PubChem (CID 174711011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).