1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one

C36H34FNO5S2 — CID 10282979

IUPAC1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
SMILESCC(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C36H34FNO5S2/c1-35(2,45(5,42)43)29-21-27-10-7-19-38-33(27)32(22-29)26-9-6-8-24(20-26)23-36(3,34(39)25-11-15-30(37)16-12-25)28-13-17-31(18-14-28)44(4,40)41/h6-22H,23H2,1-5H3
InChIKeyCMZSZPKOMVPHGZ-UHFFFAOYSA-N
MW643.80 g/mol
LogP7.11
Rot. Bonds9

About 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one

1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one (PubChem CID 10282979) has the molecular formula C36H34FNO5S2 and a molecular weight of 643.80 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
PubChem CID10282979
Molecular FormulaC36H34FNO5S2
Molecular Weight643.80 g/mol
Exact Mass643.19
IUPAC Name1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
SMILESCC(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C36H34FNO5S2/c1-35(2,45(5,42)43)29-21-27-10-7-19-38-33(27)32(22-29)26-9-6-8-24(20-26)23-36(3,34(39)25-11-15-30(37)16-12-25)28-13-17-31(18-14-28)44(4,40)41/h6-22H,23H2,1-5H3
InChIKeyCMZSZPKOMVPHGZ-UHFFFAOYSA-N
XLogP7.11
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.80
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one (CID 10282979) is 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one is CC(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The InChIKey is CMZSZPKOMVPHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FNO5S2/c1-35(2,45(5,42)43)29-21-27-10-7-19-38-33(27)32(22-29)26-9-6-8-24(20-26)23-36(3,34(39)25-11-15-30(37)16-12-25)28-13-17-31(18-14-28)44(4,40)41/h6-22H,23H2,1-5H3.
What are the key properties of 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one has a molecular weight of 643.80 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-methyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one is sourced from PubChem (CID 10282979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).