2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H31FN2O3S2 — CID 5128751

About 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5128751) has the molecular formula C27H31FN2O3S2 and a molecular weight of 514.69 g/mol. Its IUPAC name is 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 5128751
• Molecular Formula: C27H31FN2O3S2
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)S(=O)(=O)C=Cc1ccccc1
• InChI: InChI=1S/C27H31FN2O3S2/c1-4-22(3)30(35(32,33)17-15-23-8-6-5-7-9-23)20-27(31)29(19-26-21(2)14-16-34-26)18-24-10-12-25(28)13-11-24/h5-17,22H,4,18-20H2,1-3H3
• InChIKey: PXPSBFNCSOVRTJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5128751) is 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)S(=O)(=O)C=Cc1ccccc1.

What is the InChIKey of 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is PXPSBFNCSOVRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3S2/c1-4-22(3)30(35(32,33)17-15-23-8-6-5-7-9-23)20-27(31)29(19-26-21(2)14-16-34-26)18-24-10-12-25(28)13-11-24/h5-17,22H,4,18-20H2,1-3H3.

What are the key properties of 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 514.69 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5128751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).