N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide

C24H30F3N3O6S3 — CID 88876578

About N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide

N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 88876578) has the molecular formula C24H30F3N3O6S3 and a molecular weight of 609.71 g/mol. Its IUPAC name is N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
• PubChem CID: 88876578
• Molecular Formula: C24H30F3N3O6S3
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.12
• IUPAC Name: N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
• SMILES: C[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN(C2COC2)S(C)(=O)=O)cc1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O6S3/c1-23(31,24(25,26)27)17-7-9-18(10-8-17)29-12-11-28(39(34,35)22-6-4-3-5-21(22)37)13-19(29)14-30(38(2,32)33)20-15-36-16-20/h3-4,6-10,19-20,31H,5,11-16H2,1-2H3/t19-,23+/m1/s1
• InChIKey: RNEOUKQWFVICTL-XXBNENTESA-N
• XLogP: 2.15
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (CID 88876578) is N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN(C2COC2)S(C)(=O)=O)cc1)C(F)(F)F.

What is the InChIKey of N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The InChIKey is RNEOUKQWFVICTL-XXBNENTESA-N. The full InChI is InChI=1S/C24H30F3N3O6S3/c1-23(31,24(25,26)27)17-7-9-18(10-8-17)29-12-11-28(39(34,35)22-6-4-3-5-21(22)37)13-19(29)14-30(38(2,32)33)20-15-36-16-20/h3-4,6-10,19-20,31H,5,11-16H2,1-2H3/t19-,23+/m1/s1.

What are the key properties of N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 609.71 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxetan-3-yl)-N-[[(2R)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 88876578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).