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

C31H35NO5S2 — CID 10144464

IUPAC2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol
SMILESCC(C)(O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H35NO5S2/c1-30(2,33)28(22-12-14-26(15-13-22)38(5,34)35)18-21-9-7-10-23(17-21)27-20-25(31(3,4)39(6,36)37)19-24-11-8-16-32-29(24)27/h7-17,19-20,28,33H,18H2,1-6H3
InChIKeyUXVOVBOPSKMAOQ-UHFFFAOYSA-N
MW565.76 g/mol
LogP5.68
Rot. Bonds8

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

2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol (PubChem CID 10144464) has the molecular formula C31H35NO5S2 and a molecular weight of 565.76 g/mol. Its IUPAC name is 2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol.

Molecular Properties

Compound Name2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol
PubChem CID10144464
Molecular FormulaC31H35NO5S2
Molecular Weight565.76 g/mol
Exact Mass565.20
IUPAC Name2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol
SMILESCC(C)(O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H35NO5S2/c1-30(2,33)28(22-12-14-26(15-13-22)38(5,34)35)18-21-9-7-10-23(17-21)27-20-25(31(3,4)39(6,36)37)19-24-11-8-16-32-29(24)27/h7-17,19-20,28,33H,18H2,1-6H3
InChIKeyUXVOVBOPSKMAOQ-UHFFFAOYSA-N
XLogP5.68
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-(2-Fluoro-2-(methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10145470
(E)-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylic acid
CID 10183769
3-Fluoro-2-methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10210431
8-(3-(2-(Cyclopropylsulfonyl)-2-fluoro-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10211390
8-[3-[2-Dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10211456
8-(3-(2-(Methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10232061
8-(3''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10254542
1,1-Dicyclopropyl-2-fluoro-2-(4-(methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)propan-1-ol
CID 10282859
(E)-6-isopropyl-8-(3-(2-(5-methylpyridin-2-yl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)quinoline
CID 10301548
2-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 10345293
8-(4''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10390387
2-(2-(2-(3-(6-(1-(Methylsulfonyl)ethyl)quinolin-8-yl)phenyl)-1-(4-(methylsulfonyl)phenyl)vinyl)thiazol-5-yl)propan-2-ol
CID 22083604

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol?
The IUPAC name of 2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol (CID 10144464) is 2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol.
What is the SMILES notation for 2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol?
The canonical SMILES for 2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol is CC(C)(O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol?
The InChIKey is UXVOVBOPSKMAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5S2/c1-30(2,33)28(22-12-14-26(15-13-22)38(5,34)35)18-21-9-7-10-23(17-21)27-20-25(31(3,4)39(6,36)37)19-24-11-8-16-32-29(24)27/h7-17,19-20,28,33H,18H2,1-6H3.
What are the key properties of 2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol?
2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol has a molecular weight of 565.76 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol is sourced from PubChem (CID 10144464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).