2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H33N3O3S — CID 7327640

About 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 7327640) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 7327640
• Molecular Formula: C22H33N3O3S
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.22
• IUPAC Name: 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CC[C@H](C)N(CC(=O)N(Cc1cccn1C)CC(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H33N3O3S/c1-6-19(4)25(29(27,28)21-12-8-7-9-13-21)17-22(26)24(15-18(2)3)16-20-11-10-14-23(20)5/h7-14,18-19H,6,15-17H2,1-5H3/t19-/m0/s1
• InChIKey: XCEPBWHWIDGCTB-IBGZPJMESA-N
• XLogP: 3.50
• TPSA: 62.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 7327640) is 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC[C@H](C)N(CC(=O)N(Cc1cccn1C)CC(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is XCEPBWHWIDGCTB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-6-19(4)25(29(27,28)21-12-8-7-9-13-21)17-22(26)24(15-18(2)3)16-20-11-10-14-23(20)5/h7-14,18-19H,6,15-17H2,1-5H3/t19-/m0/s1.

What are the key properties of 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 419.59 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 7327640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).