N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C30H33N5O3S — CID 121251769

About N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121251769) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121251769
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NC(C)c3cccc4ccccc34)n2)C(C)(C)C1
• InChI: InChI=1S/C30H33N5O3S/c1-20-18-30(3,4)35(19-20)28-25(14-9-17-31-28)29(36)34-39(37,38)27-16-8-15-26(33-27)32-21(2)23-13-7-11-22-10-5-6-12-24(22)23/h5-17,20-21H,18-19H2,1-4H3,(H,32,33)(H,34,36)
• InChIKey: RAOXPTFSJSQDLO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121251769) is N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NC(C)c3cccc4ccccc34)n2)C(C)(C)C1.

What is the InChIKey of N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is RAOXPTFSJSQDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-20-18-30(3,4)35(19-20)28-25(14-9-17-31-28)29(36)34-39(37,38)27-16-8-15-26(33-27)32-21(2)23-13-7-11-22-10-5-6-12-24(22)23/h5-17,20-21H,18-19H2,1-4H3,(H,32,33)(H,34,36).

What are the key properties of N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(1-naphthalen-1-ylethylamino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121251769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).