N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

C19H23N3O3S2 — CID 7594047

About N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 7594047) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
• PubChem CID: 7594047
• Molecular Formula: C19H23N3O3S2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.12
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
• SMILES: Cc1ccc(C)c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1
• InChI: InChI=1S/C19H23N3O3S2/c1-14-5-6-15(2)17(11-14)21-18(23)13-26-19-8-7-16(12-20-19)27(24,25)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,23)
• InChIKey: VGBHGHKPVYXOOV-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (CID 7594047) is N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1.

What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?

The InChIKey is VGBHGHKPVYXOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-14-5-6-15(2)17(11-14)21-18(23)13-26-19-8-7-16(12-20-19)27(24,25)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,23).

What are the key properties of N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?

N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 405.55 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 7594047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).