1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea

C24H30N6O4S — CID 55981095

About 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea

1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea (PubChem CID 55981095) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea
• PubChem CID: 55981095
• Molecular Formula: C24H30N6O4S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.20
• IUPAC Name: 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea
• SMILES: CC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
• InChI: InChI=1S/C24H30N6O4S/c1-17(2)21(28-24(32)27-15-18-7-4-3-5-8-18)23(31)29-11-13-30(14-12-29)35(33,34)20-16-26-22-19(20)9-6-10-25-22/h3-10,16-17,21H,11-15H2,1-2H3,(H,25,26)(H2,27,28,32)
• InChIKey: BUEXMCBXOFQLLT-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 127.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea?

The IUPAC name of 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea (CID 55981095) is 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea.

What is the SMILES notation for 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea?

The canonical SMILES for 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea is CC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.

What is the InChIKey of 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea?

The InChIKey is BUEXMCBXOFQLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-17(2)21(28-24(32)27-15-18-7-4-3-5-8-18)23(31)29-11-13-30(14-12-29)35(33,34)20-16-26-22-19(20)9-6-10-25-22/h3-10,16-17,21H,11-15H2,1-2H3,(H,25,26)(H2,27,28,32).

What are the key properties of 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea?

1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea has a molecular weight of 498.61 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea is sourced from PubChem (CID 55981095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).