N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide

C29H32F3N3O2S2 — CID 91028752

About N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide

N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide (PubChem CID 91028752) has the molecular formula C29H32F3N3O2S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide
• PubChem CID: 91028752
• Molecular Formula: C29H32F3N3O2S2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.19
• IUPAC Name: N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide
• SMILES: C[C@@H](NS(=O)(=O)C=Cc1nn(-c2ccc(F)cc2F)c2c1CSCC2Cc1cccc(F)c1)C1CCCCC1
• InChI: InChI=1S/C29H32F3N3O2S2/c1-19(21-7-3-2-4-8-21)34-39(36,37)13-12-27-25-18-38-17-22(14-20-6-5-9-23(30)15-20)29(25)35(33-27)28-11-10-24(31)16-26(28)32/h5-6,9-13,15-16,19,21-22,34H,2-4,7-8,14,17-18H2,1H3/t19-,22?/m1/s1
• InChIKey: ZEESTSZGTLEUOA-LCQOSCCDSA-N
• XLogP: 6.72
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide?

The IUPAC name of N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide (CID 91028752) is N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide.

What is the SMILES notation for N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide?

The canonical SMILES for N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide is C[C@@H](NS(=O)(=O)C=Cc1nn(-c2ccc(F)cc2F)c2c1CSCC2Cc1cccc(F)c1)C1CCCCC1.

What is the InChIKey of N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide?

The InChIKey is ZEESTSZGTLEUOA-LCQOSCCDSA-N. The full InChI is InChI=1S/C29H32F3N3O2S2/c1-19(21-7-3-2-4-8-21)34-39(36,37)13-12-27-25-18-38-17-22(14-20-6-5-9-23(30)15-20)29(25)35(33-27)28-11-10-24(31)16-26(28)32/h5-6,9-13,15-16,19,21-22,34H,2-4,7-8,14,17-18H2,1H3/t19-,22?/m1/s1.

What are the key properties of N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide?

N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide has a molecular weight of 575.72 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide is sourced from PubChem (CID 91028752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).