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

C24H26N4O4S2 — CID 27371206

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

N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 27371206) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 27371206
• Molecular Formula: C24H26N4O4S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.14
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(N4CCCC4)cc3)c(=O)[nH]2)cc1C
• InChI: InChI=1S/C24H26N4O4S2/c1-16-5-6-18(13-17(16)2)26-22(29)15-33-24-25-14-21(23(30)27-24)34(31,32)20-9-7-19(8-10-20)28-11-3-4-12-28/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,26,29)(H,25,27,30)
• InChIKey: YFYPYZPXXJDGND-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 112.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 27371206) is N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(N4CCCC4)cc3)c(=O)[nH]2)cc1C.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is YFYPYZPXXJDGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-16-5-6-18(13-17(16)2)26-22(29)15-33-24-25-14-21(23(30)27-24)34(31,32)20-9-7-19(8-10-20)28-11-3-4-12-28/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,26,29)(H,25,27,30).

What are the key properties of N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide?

N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 498.63 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[[6-oxo-5-(4-pyrrolidin-1-ylphenyl)sulfonyl-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27371206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).