4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one

C33H37NO5S2 — CID 10145190

IUPAC4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one
SMILESCC(C)(C)C(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C33H37NO5S2/c1-32(2,3)31(35)29(23-13-15-27(16-14-23)40(6,36)37)19-22-10-8-11-24(18-22)28-21-26(33(4,5)41(7,38)39)20-25-12-9-17-34-30(25)28/h8-18,20-21,29H,19H2,1-7H3
InChIKeyWOSZIGPPVCFSFK-UHFFFAOYSA-N
MW591.80 g/mol
LogP6.53
Rot. Bonds8

About 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one

4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one (PubChem CID 10145190) has the molecular formula C33H37NO5S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one
PubChem CID10145190
Molecular FormulaC33H37NO5S2
Molecular Weight591.80 g/mol
Exact Mass591.21
IUPAC Name4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one
SMILESCC(C)(C)C(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C33H37NO5S2/c1-32(2,3)31(35)29(23-13-15-27(16-14-23)40(6,36)37)19-22-10-8-11-24(18-22)28-21-26(33(4,5)41(7,38)39)20-25-12-9-17-34-30(25)28/h8-18,20-21,29H,19H2,1-7H3
InChIKeyWOSZIGPPVCFSFK-UHFFFAOYSA-N
XLogP6.53
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one?
The IUPAC name of 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one (CID 10145190) is 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one?
The canonical SMILES for 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one is CC(C)(C)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 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one?
The InChIKey is WOSZIGPPVCFSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO5S2/c1-32(2,3)31(35)29(23-13-15-27(16-14-23)40(6,36)37)19-22-10-8-11-24(18-22)28-21-26(33(4,5)41(7,38)39)20-25-12-9-17-34-30(25)28/h8-18,20-21,29H,19H2,1-7H3.
What are the key properties of 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one?
4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one has a molecular weight of 591.80 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-one is sourced from PubChem (CID 10145190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).