2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

C20H19N3O4S2 — CID 2137859

IUPAC2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(=O)[nH]2)cc1C
InChIInChI=1S/C20H19N3O4S2/c1-13-8-9-15(10-14(13)2)22-18(24)12-28-20-21-11-17(19(25)23-20)29(26,27)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,22,24)(H,21,23,25)
InChIKeyAEBPQTPRFJFVRB-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.95
Rot. Bonds6

About 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 2137859) 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-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID2137859
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(=O)[nH]2)cc1C
InChIInChI=1S/C20H19N3O4S2/c1-13-8-9-15(10-14(13)2)22-18(24)12-28-20-21-11-17(19(25)23-20)29(26,27)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,22,24)(H,21,23,25)
InChIKeyAEBPQTPRFJFVRB-UHFFFAOYSA-N
XLogP2.95
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.95
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-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 2137859) is 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(=O)[nH]2)cc1C.
What is the InChIKey of 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is AEBPQTPRFJFVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-13-8-9-15(10-14(13)2)22-18(24)12-28-20-21-11-17(19(25)23-20)29(26,27)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,22,24)(H,21,23,25).
What are the key properties of 2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 429.52 g/mol, XLogP of 2.95, 6 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 2137859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).