2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

C20H19N3O4S2 — CID 2137143

IUPAC2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H19N3O4S2/c1-2-14-8-6-7-11-16(14)22-18(24)13-28-20-21-12-17(19(25)23-20)29(26,27)15-9-4-3-5-10-15/h3-12H,2,13H2,1H3,(H,22,24)(H,21,23,25)
InChIKeyRXQWNTCAWDWTIK-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.90
Rot. Bonds7

About 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide

2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (PubChem CID 2137143) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
PubChem CID2137143
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H19N3O4S2/c1-2-14-8-6-7-11-16(14)22-18(24)13-28-20-21-12-17(19(25)23-20)29(26,27)15-9-4-3-5-10-15/h3-12H,2,13H2,1H3,(H,22,24)(H,21,23,25)
InChIKeyRXQWNTCAWDWTIK-UHFFFAOYSA-N
XLogP2.90
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide (CID 2137143) is 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
The InChIKey is RXQWNTCAWDWTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-2-14-8-6-7-11-16(14)22-18(24)13-28-20-21-12-17(19(25)23-20)29(26,27)15-9-4-3-5-10-15/h3-12H,2,13H2,1H3,(H,22,24)(H,21,23,25).
What are the key properties of 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide?
2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide has a molecular weight of 429.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 2137143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).