3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one

C19H17NO5S2 — CID 555917

IUPAC3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(S(=O)(=O)c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO5S2/c1-13-18(26(22,23)15-9-5-3-6-10-15)17(21)19(14(2)20-13)27(24,25)16-11-7-4-8-12-16/h3-12H,1-2H3,(H,20,21)
InChIKeyZFSSEBUJORGIJG-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.66
Rot. Bonds4

About 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one

3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 555917) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one
PubChem CID555917
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC Name3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(S(=O)(=O)c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO5S2/c1-13-18(26(22,23)15-9-5-3-6-10-15)17(21)19(14(2)20-13)27(24,25)16-11-7-4-8-12-16/h3-12H,1-2H3,(H,20,21)
InChIKeyZFSSEBUJORGIJG-UHFFFAOYSA-N
XLogP2.66
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one (CID 555917) is 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(S(=O)(=O)c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is ZFSSEBUJORGIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S2/c1-13-18(26(22,23)15-9-5-3-6-10-15)17(21)19(14(2)20-13)27(24,25)16-11-7-4-8-12-16/h3-12H,1-2H3,(H,20,21).
What are the key properties of 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one?
3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 403.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(benzenesulfonyl)-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 555917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).