molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C30H33N5O3S — CID 158391202

About molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 158391202) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 158391202
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3ccc(-c4ccccc4)cc3)n2)C(C)(C)C1.[H][H]
• InChI: InChI=1S/C30H31N5O3S.H2/c1-21-19-30(2,3)35(20-21)28-25(11-8-18-31-28)29(36)34-39(37,38)27-13-7-12-26(33-27)32-24-16-14-23(15-17-24)22-9-5-4-6-10-22;/h4-18,21H,19-20H2,1-3H3,(H,32,33)(H,34,36);1H
• InChIKey: GWZHBQYEBSLAHR-UHFFFAOYSA-N
• XLogP: 5.88
• 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	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 158391202) is molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3ccc(-c4ccccc4)cc3)n2)C(C)(C)C1.[H][H].

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

The InChIKey is GWZHBQYEBSLAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S.H2/c1-21-19-30(2,3)35(20-21)28-25(11-8-18-31-28)29(36)34-39(37,38)27-13-7-12-26(33-27)32-24-16-14-23(15-17-24)22-9-5-4-6-10-22;/h4-18,21H,19-20H2,1-3H3,(H,32,33)(H,34,36);1H.

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

molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;N-[[6-(4-phenylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 158391202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).