2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide

C26H31N3O4S2 — CID 3982724

About 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3982724) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3982724
• Molecular Formula: C26H31N3O4S2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccc(C)s2)C(C)C)cc1
• InChI: InChI=1S/C26H31N3O4S2/c1-19(2)29(35(32,33)25-14-11-23(12-15-25)27-21(4)30)18-26(31)28(16-22-8-6-5-7-9-22)17-24-13-10-20(3)34-24/h5-15,19H,16-18H2,1-4H3,(H,27,30)
• InChIKey: QVOVBDZAJIWFMU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3982724) is 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccc(C)s2)C(C)C)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is QVOVBDZAJIWFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-19(2)29(35(32,33)25-14-11-23(12-15-25)27-21(4)30)18-26(31)28(16-22-8-6-5-7-9-22)17-24-13-10-20(3)34-24/h5-15,19H,16-18H2,1-4H3,(H,27,30).

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 513.69 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3982724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).