N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

C26H39N7O5S2 — CID 158137282

About N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (PubChem CID 158137282) has the molecular formula C26H39N7O5S2 and a molecular weight of 593.78 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
• PubChem CID: 158137282
• Molecular Formula: C26H39N7O5S2
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
• SMILES: Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)CO)n2)nc1N1C[C@@H](C)CC1(C)C.S
• InChI: InChI=1S/C26H37N7O5S.H2S/c1-17-12-26(5,6)32(13-17)23-19(24(35)30-39(36,37)20-14-31(7)28-18(20)2)8-9-21(27-23)33-11-10-22(29-33)38-16-25(3,4)15-34;/h8-11,14,17,34H,12-13,15-16H2,1-7H3,(H,30,35);1H2/t17-;/m0./s1
• InChIKey: FTMNFZWKNZVYBW-LMOVPXPDSA-N
• XLogP: 2.56
• TPSA: 144.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (CID 158137282) is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.

What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)CO)n2)nc1N1C[C@@H](C)CC1(C)C.S.

What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

The InChIKey is FTMNFZWKNZVYBW-LMOVPXPDSA-N. The full InChI is InChI=1S/C26H37N7O5S.H2S/c1-17-12-26(5,6)32(13-17)23-19(24(35)30-39(36,37)20-14-31(7)28-18(20)2)8-9-21(27-23)33-11-10-22(29-33)38-16-25(3,4)15-34;/h8-11,14,17,34H,12-13,15-16H2,1-7H3,(H,30,35);1H2/t17-;/m0./s1.

What are the key properties of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane has a molecular weight of 593.78 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 158137282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).