N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide

C22H28F3N3O5S3 — CID 123790089

About N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide

N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 123790089) has the molecular formula C22H28F3N3O5S3 and a molecular weight of 567.68 g/mol. Its IUPAC name is N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
• PubChem CID: 123790089
• Molecular Formula: C22H28F3N3O5S3
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.11
• IUPAC Name: N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
• SMILES: CN(C[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1)S(C)(=O)=O
• InChI: InChI=1S/C22H28F3N3O5S3/c1-21(29,22(23,24)25)16-8-10-17(11-9-16)28-13-12-27(15-18(28)14-26(2)35(3,30)31)36(32,33)20-7-5-4-6-19(20)34/h4-11,18,29,34H,12-15H2,1-3H3/t18-,21-/m0/s1
• InChIKey: PCWMCFCDEUPRNW-RXVVDRJESA-N
• XLogP: 2.52
• TPSA: 98.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (CID 123790089) is N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)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-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is CN(C[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The InChIKey is PCWMCFCDEUPRNW-RXVVDRJESA-N. The full InChI is InChI=1S/C22H28F3N3O5S3/c1-21(29,22(23,24)25)16-8-10-17(11-9-16)28-13-12-27(15-18(28)14-26(2)35(3,30)31)36(32,33)20-7-5-4-6-19(20)34/h4-11,18,29,34H,12-15H2,1-3H3/t18-,21-/m0/s1.

What are the key properties of N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 567.68 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 123790089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).