2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide

C28H30N6O4S — CID 57306602

About 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide

2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide (PubChem CID 57306602) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide
• PubChem CID: 57306602
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide
• SMILES: O=C(CNS(=O)(=O)c1ccc2ccccc2c1)NCCC1(C(=O)C2CCN(c3ccncn3)CC2)C=CC=N1
• InChI: InChI=1S/C28H30N6O4S/c35-26(19-33-39(37,38)24-7-6-21-4-1-2-5-23(21)18-24)30-15-12-28(11-3-13-32-28)27(36)22-9-16-34(17-10-22)25-8-14-29-20-31-25/h1-8,11,13-14,18,20,22,33H,9-10,12,15-17,19H2,(H,30,35)
• InChIKey: BOGLQWJPBNWLHR-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 133.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide (CID 57306602) is 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide?

The canonical SMILES for 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide is O=C(CNS(=O)(=O)c1ccc2ccccc2c1)NCCC1(C(=O)C2CCN(c3ccncn3)CC2)C=CC=N1.

What is the InChIKey of 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide?

The InChIKey is BOGLQWJPBNWLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c35-26(19-33-39(37,38)24-7-6-21-4-1-2-5-23(21)18-24)30-15-12-28(11-3-13-32-28)27(36)22-9-16-34(17-10-22)25-8-14-29-20-31-25/h1-8,11,13-14,18,20,22,33H,9-10,12,15-17,19H2,(H,30,35).

What are the key properties of 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide?

2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide has a molecular weight of 546.65 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide is sourced from PubChem (CID 57306602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).