2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C26H31FN2O3S2 — CID 92942267

About 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 92942267) has the molecular formula C26H31FN2O3S2 and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 92942267
• Molecular Formula: C26H31FN2O3S2
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CC[C@H](C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H31FN2O3S2/c1-4-20(2)16-29(34(31,32)25-8-6-5-7-9-25)19-26(30)28(18-24-15-10-21(3)33-24)17-22-11-13-23(27)14-12-22/h5-15,20H,4,16-19H2,1-3H3/t20-/m0/s1
• InChIKey: IVVVRZIPACNNBM-FQEVSTJZSA-N
• XLogP: 5.46
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 92942267) is 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CC[C@H](C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is IVVVRZIPACNNBM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31FN2O3S2/c1-4-20(2)16-29(34(31,32)25-8-6-5-7-9-25)19-26(30)28(18-24-15-10-21(3)33-24)17-22-11-13-23(27)14-12-22/h5-15,20H,4,16-19H2,1-3H3/t20-/m0/s1.

What are the key properties of 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 502.68 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 92942267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).