bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone

C27H24N2O5S2 — CID 154520240

IUPACbis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone
SMILESCS(=O)(=O)c1ccnc(Cc2ccccc2)c1C(=O)c1c(S(C)(=O)=O)ccnc1Cc1ccccc1
InChIInChI=1S/C27H24N2O5S2/c1-35(31,32)23-13-15-28-21(17-19-9-5-3-6-10-19)25(23)27(30)26-22(18-20-11-7-4-8-12-20)29-16-14-24(26)36(2,33)34/h3-16H,17-18H2,1-2H3
InChIKeyVYYFGGBYFLILBX-UHFFFAOYSA-N
MW520.63 g/mol
LogP3.70
Rot. Bonds8

About bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone

bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone (PubChem CID 154520240) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone.

Molecular Properties

Compound Namebis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone
PubChem CID154520240
Molecular FormulaC27H24N2O5S2
Molecular Weight520.63 g/mol
Exact Mass520.11
IUPAC Namebis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone
SMILESCS(=O)(=O)c1ccnc(Cc2ccccc2)c1C(=O)c1c(S(C)(=O)=O)ccnc1Cc1ccccc1
InChIInChI=1S/C27H24N2O5S2/c1-35(31,32)23-13-15-28-21(17-19-9-5-3-6-10-19)25(23)27(30)26-22(18-20-11-7-4-8-12-20)29-16-14-24(26)36(2,33)34/h3-16H,17-18H2,1-2H3
InChIKeyVYYFGGBYFLILBX-UHFFFAOYSA-N
XLogP3.70
TPSA111.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone?
The IUPAC name of bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone (CID 154520240) is bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone.
What is the SMILES notation for bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone?
The canonical SMILES for bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone is CS(=O)(=O)c1ccnc(Cc2ccccc2)c1C(=O)c1c(S(C)(=O)=O)ccnc1Cc1ccccc1.
What is the InChIKey of bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone?
The InChIKey is VYYFGGBYFLILBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-35(31,32)23-13-15-28-21(17-19-9-5-3-6-10-19)25(23)27(30)26-22(18-20-11-7-4-8-12-20)29-16-14-24(26)36(2,33)34/h3-16H,17-18H2,1-2H3.
What are the key properties of bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone?
bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone has a molecular weight of 520.63 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzyl-4-methylsulfonyl-3-pyridinyl)methanone is sourced from PubChem (CID 154520240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).