1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one

C31H32N2O5S2 — CID 174383203

IUPAC1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one
SMILESCc1ccc(C(CC(=O)CC(c2ccc(S(C)(=O)=O)cc2)c2ccc(C)nc2)c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C31H32N2O5S2/c1-21-5-7-25(19-32-21)30(23-9-13-28(14-10-23)39(3,35)36)17-27(34)18-31(26-8-6-22(2)33-20-26)24-11-15-29(16-12-24)40(4,37)38/h5-16,19-20,30-31H,17-18H2,1-4H3
InChIKeyMHFBCJSSSILGAM-UHFFFAOYSA-N
MW576.74 g/mol
LogP5.21
Rot. Bonds10

About 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one

1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one (PubChem CID 174383203) has the molecular formula C31H32N2O5S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one
PubChem CID174383203
Molecular FormulaC31H32N2O5S2
Molecular Weight576.74 g/mol
Exact Mass576.18
IUPAC Name1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one
SMILESCc1ccc(C(CC(=O)CC(c2ccc(S(C)(=O)=O)cc2)c2ccc(C)nc2)c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C31H32N2O5S2/c1-21-5-7-25(19-32-21)30(23-9-13-28(14-10-23)39(3,35)36)17-27(34)18-31(26-8-6-22(2)33-20-26)24-11-15-29(16-12-24)40(4,37)38/h5-16,19-20,30-31H,17-18H2,1-4H3
InChIKeyMHFBCJSSSILGAM-UHFFFAOYSA-N
XLogP5.21
TPSA111.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-methyl-3-pyridinyl)-2-methylsulfonylethanol
CID 115609857
(3R)-3-amino-3-(6-methyl-3-pyridinyl)propanoic acid
CID 55293917
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
3-(dimethylamino)-3-(6-methyl-3-pyridinyl)propanoic acid
CID 83834120
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
2-methyl-5-[4-(4-methylsulfonylphenyl)furan-3-yl]pyridine
CID 22181944
imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
CID 58206002
3-cyclopropyl-3-(6-methyl-3-pyridinyl)propanoic acid
CID 83819863
N-methyl-1-(6-methyl-3-pyridinyl)-1-(3-methylsulfonylphenyl)methanamine
CID 115854901
(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
CID 67747060
6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
CID 58110176
2-(6-methyl-3-pyridinyl)-2-pyridin-4-ylethanamine
CID 112709279

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one?
The IUPAC name of 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one (CID 174383203) is 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one is Cc1ccc(C(CC(=O)CC(c2ccc(S(C)(=O)=O)cc2)c2ccc(C)nc2)c2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one?
The InChIKey is MHFBCJSSSILGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S2/c1-21-5-7-25(19-32-21)30(23-9-13-28(14-10-23)39(3,35)36)17-27(34)18-31(26-8-6-22(2)33-20-26)24-11-15-29(16-12-24)40(4,37)38/h5-16,19-20,30-31H,17-18H2,1-4H3.
What are the key properties of 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one?
1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one has a molecular weight of 576.74 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(6-methyl-3-pyridinyl)-1,5-bis(4-methylsulfonylphenyl)pentan-3-one is sourced from PubChem (CID 174383203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).