2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H31N3O3S — CID 3956748

About 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3956748) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 3956748
• Molecular Formula: C22H31N3O3S
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.21
• IUPAC Name: 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C22H31N3O3S/c1-5-18(3)25(29(27,28)21-12-8-17(2)9-13-21)16-22(26)24(19-10-11-19)15-20-7-6-14-23(20)4/h6-9,12-14,18-19H,5,10-11,15-16H2,1-4H3
• InChIKey: AXDNOHUAVXGTQJ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 62.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3956748) is 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is AXDNOHUAVXGTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-5-18(3)25(29(27,28)21-12-8-17(2)9-13-21)16-22(26)24(19-10-11-19)15-20-7-6-14-23(20)4/h6-9,12-14,18-19H,5,10-11,15-16H2,1-4H3.

What are the key properties of 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 417.58 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3956748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).