methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate

C34H31NO6S2 — CID 68956227

IUPACmethyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C34H31NO6S2/c1-34(2,43(5,39)40)27-19-25-10-7-17-35-32(25)31(21-27)24-9-6-8-23(18-24)29-16-13-26(33(36)41-3)20-30(29)22-11-14-28(15-12-22)42(4,37)38/h6-21H,1-5H3
InChIKeyZEJYTWRIMPFSON-UHFFFAOYSA-N
MW613.76 g/mol
LogP6.71
Rot. Bonds7

About methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate

methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate (PubChem CID 68956227) has the molecular formula C34H31NO6S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate
PubChem CID68956227
Molecular FormulaC34H31NO6S2
Molecular Weight613.76 g/mol
Exact Mass613.16
IUPAC Namemethyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C34H31NO6S2/c1-34(2,43(5,39)40)27-19-25-10-7-17-35-32(25)31(21-27)24-9-6-8-23(18-24)29-16-13-26(33(36)41-3)20-30(29)22-11-14-28(15-12-22)42(4,37)38/h6-21H,1-5H3
InChIKeyZEJYTWRIMPFSON-UHFFFAOYSA-N
XLogP6.71
TPSA107.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate?
The IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate (CID 68956227) is methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate.
What is the SMILES notation for methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate is COC(=O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c(-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate?
The InChIKey is ZEJYTWRIMPFSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO6S2/c1-34(2,43(5,39)40)27-19-25-10-7-17-35-32(25)31(21-27)24-9-6-8-23(18-24)29-16-13-26(33(36)41-3)20-30(29)22-11-14-28(15-12-22)42(4,37)38/h6-21H,1-5H3.
What are the key properties of methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate?
methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate has a molecular weight of 613.76 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzoate is sourced from PubChem (CID 68956227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).