4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

C20H21FN4O3S — CID 66576515

IUPAC4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(=O)(=O)C(C)C)c2)n1
InChIInChI=1S/C20H21FN4O3S/c1-13(2)29(26,27)11-14-5-4-6-16(9-14)24-20-23-12-22-19(25-20)17-8-7-15(21)10-18(17)28-3/h4-10,12-13H,11H2,1-3H3,(H,22,23,24,25)
InChIKeyMXIQSUJFCKWRLH-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.75
Rot. Bonds7

About 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66576515) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66576515
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(=O)(=O)C(C)C)c2)n1
InChIInChI=1S/C20H21FN4O3S/c1-13(2)29(26,27)11-14-5-4-6-16(9-14)24-20-23-12-22-19(25-20)17-8-7-15(21)10-18(17)28-3/h4-10,12-13H,11H2,1-3H3,(H,22,23,24,25)
InChIKeyMXIQSUJFCKWRLH-UHFFFAOYSA-N
XLogP3.75
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66576515) is 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(=O)(=O)C(C)C)c2)n1.
What is the InChIKey of 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is MXIQSUJFCKWRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-13(2)29(26,27)11-14-5-4-6-16(9-14)24-20-23-12-22-19(25-20)17-8-7-15(21)10-18(17)28-3/h4-10,12-13H,11H2,1-3H3,(H,22,23,24,25).
What are the key properties of 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 416.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66576515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).