N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide

C18H22N2O6S2 — CID 123123479

IUPACN-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
SMILESCCCOc1c[nH]c(CS(=O)CC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1=O
InChIInChI=1S/C18H22N2O6S2/c1-3-8-26-17-10-19-14(9-16(17)21)11-27(23)12-18(22)20-28(24,25)15-6-4-13(2)5-7-15/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyAMDGZMQPEAIBTF-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.23
Rot. Bonds9

About N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide

N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide (PubChem CID 123123479) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
PubChem CID123123479
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC NameN-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
SMILESCCCOc1c[nH]c(CS(=O)CC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1=O
InChIInChI=1S/C18H22N2O6S2/c1-3-8-26-17-10-19-14(9-16(17)21)11-27(23)12-18(22)20-28(24,25)15-6-4-13(2)5-7-15/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyAMDGZMQPEAIBTF-UHFFFAOYSA-N
XLogP1.23
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123388
2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 123123391
2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123104840
N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
N-(2-methylpropyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123474
2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123579
methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593
ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
CID 123109216
2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123586
propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498
3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109700

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide (CID 123123479) is N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide is CCCOc1c[nH]c(CS(=O)CC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1=O.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide?
The InChIKey is AMDGZMQPEAIBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-3-8-26-17-10-19-14(9-16(17)21)11-27(23)12-18(22)20-28(24,25)15-6-4-13(2)5-7-15/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide?
N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide is sourced from PubChem (CID 123123479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).