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

C30H31NO5S2 — CID 10120032

IUPAC3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one
SMILESCC(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H31NO5S2/c1-20(32)27(22-11-13-26(14-12-22)37(4,33)34)17-21-8-6-9-23(16-21)28-19-25(30(2,3)38(5,35)36)18-24-10-7-15-31-29(24)28/h6-16,18-19,27H,17H2,1-5H3
InChIKeyANSXOWFFAFVDLN-UHFFFAOYSA-N
MW549.71 g/mol
LogP5.50
Rot. Bonds8

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

3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one (PubChem CID 10120032) has the molecular formula C30H31NO5S2 and a molecular weight of 549.71 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one
PubChem CID10120032
Molecular FormulaC30H31NO5S2
Molecular Weight549.71 g/mol
Exact Mass549.16
IUPAC Name3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one
SMILESCC(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H31NO5S2/c1-20(32)27(22-11-13-26(14-12-22)37(4,33)34)17-21-8-6-9-23(16-21)28-19-25(30(2,3)38(5,35)36)18-24-10-7-15-31-29(24)28/h6-16,18-19,27H,17H2,1-5H3
InChIKeyANSXOWFFAFVDLN-UHFFFAOYSA-N
XLogP5.50
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 10119563
(Z)-3-(3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 10119564
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)cyclopropanecarboxamide
CID 10129145
2-Methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10144464
8-(3-(2-Fluoro-2-(methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10145470
2-(4-(Methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)-1-(pyridin-3-yl)propan-1-one
CID 10167862
(E)-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylic acid
CID 10183769
4-fluoro-N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)benzamide
CID 10197046
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
(E)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)acrylamide
CID 10210579
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one (CID 10120032) is 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one is CC(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one?
The InChIKey is ANSXOWFFAFVDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S2/c1-20(32)27(22-11-13-26(14-12-22)37(4,33)34)17-21-8-6-9-23(16-21)28-19-25(30(2,3)38(5,35)36)18-24-10-7-15-31-29(24)28/h6-16,18-19,27H,17H2,1-5H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one?
3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one has a molecular weight of 549.71 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-one is sourced from PubChem (CID 10120032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).