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

C27H33N3O4S2 — CID 46124254

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

2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 46124254) has the molecular formula C27H33N3O4S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 46124254
• Molecular Formula: C27H33N3O4S2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)S(=O)(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C27H33N3O4S2/c1-5-20(2)30(36(33,34)26-15-12-24(13-16-26)28-22(4)31)19-27(32)29(17-23-9-7-6-8-10-23)18-25-14-11-21(3)35-25/h6-16,20H,5,17-19H2,1-4H3,(H,28,31)
• InChIKey: BWCAJPKLIPWAOV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 46124254) is 2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)S(=O)(=O)c1ccc(NC(C)=O)cc1.

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

The InChIKey is BWCAJPKLIPWAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S2/c1-5-20(2)30(36(33,34)26-15-12-24(13-16-26)28-22(4)31)19-27(32)29(17-23-9-7-6-8-10-23)18-25-14-11-21(3)35-25/h6-16,20H,5,17-19H2,1-4H3,(H,28,31).

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

2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 527.71 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 46124254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).