6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

C28H39N7O4S2 — CID 161191586

About 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (PubChem CID 161191586) has the molecular formula C28H39N7O4S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
• PubChem CID: 161191586
• Molecular Formula: C28H39N7O4S2
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.25
• IUPAC Name: 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
• SMILES: Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OC3C[C@H]4CC[C@H]3C4)n2)nc1N1C[C@@H](C)CC1(C)C.S
• InChI: InChI=1S/C28H37N7O4S.H2S/c1-17-14-28(3,4)34(15-17)26-21(27(36)32-40(37,38)23-16-33(5)30-18(23)2)8-9-24(29-26)35-11-10-25(31-35)39-22-13-19-6-7-20(22)12-19;/h8-11,16-17,19-20,22H,6-7,12-15H2,1-5H3,(H,32,36);1H2/t17-,19-,20-,22?;/m0./s1
• InChIKey: UTUGNOIKIQEGIU-VFJQIMQFSA-N
• XLogP: 3.73
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

The IUPAC name of 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (CID 161191586) is 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.

What is the SMILES notation for 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

The canonical SMILES for 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OC3C[C@H]4CC[C@H]3C4)n2)nc1N1C[C@@H](C)CC1(C)C.S.

What is the InChIKey of 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

The InChIKey is UTUGNOIKIQEGIU-VFJQIMQFSA-N. The full InChI is InChI=1S/C28H37N7O4S.H2S/c1-17-14-28(3,4)34(15-17)26-21(27(36)32-40(37,38)23-16-33(5)30-18(23)2)8-9-24(29-26)35-11-10-25(31-35)39-22-13-19-6-7-20(22)12-19;/h8-11,16-17,19-20,22H,6-7,12-15H2,1-5H3,(H,32,36);1H2/t17-,19-,20-,22?;/m0./s1.

What are the key properties of 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane has a molecular weight of 601.80 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 161191586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).