N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide

C23H23F3N2O3S3 — CID 163980524

About N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide

N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide (PubChem CID 163980524) has the molecular formula C23H23F3N2O3S3 and a molecular weight of 528.64 g/mol. Its IUPAC name is N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide
• PubChem CID: 163980524
• Molecular Formula: C23H23F3N2O3S3
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.08
• IUPAC Name: N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide
• SMILES: CC(O)(c1ccc(N[C@@H](/C=C/Sc2ccccc2)CNS(=O)(=O)c2cccs2)cc1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O3S3/c1-22(29,23(24,25)26)17-9-11-18(12-10-17)28-19(13-15-32-20-6-3-2-4-7-20)16-27-34(30,31)21-8-5-14-33-21/h2-15,19,27-29H,16H2,1H3/b15-13+/t19-,22?/m0/s1
• InChIKey: SXYXGXCAYSQQOF-SCOHZUGHSA-N
• XLogP: 5.58
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide?

The IUPAC name of N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide (CID 163980524) is N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide is CC(O)(c1ccc(N[C@@H](/C=C/Sc2ccccc2)CNS(=O)(=O)c2cccs2)cc1)C(F)(F)F.

What is the InChIKey of N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide?

The InChIKey is SXYXGXCAYSQQOF-SCOHZUGHSA-N. The full InChI is InChI=1S/C23H23F3N2O3S3/c1-22(29,23(24,25)26)17-9-11-18(12-10-17)28-19(13-15-32-20-6-3-2-4-7-20)16-27-34(30,31)21-8-5-14-33-21/h2-15,19,27-29H,16H2,1H3/b15-13+/t19-,22?/m0/s1.

What are the key properties of N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide?

N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide has a molecular weight of 528.64 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S)-4-phenylsulfanyl-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]but-3-enyl]thiophene-2-sulfonamide is sourced from PubChem (CID 163980524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).