2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C26H32F3N3O4S2 — CID 123992308

IUPAC2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2C[C@H]3COC[C@H]3C2)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3N3O4S2/c1-25(33,26(27,28)29)20-6-8-21(9-7-20)32-11-10-31(38(34,35)24-5-3-2-4-23(24)37)15-22(32)14-30-12-18-16-36-17-19(18)13-30/h2-9,18-19,22,33,37H,10-17H2,1H3/t18-,19+,22-,25?/m0/s1
InChIKeyVQVZYQJGCXLMED-BHBIZHBUSA-N
MW571.69 g/mol
LogP3.20
Rot. Bonds6

About 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 123992308) has the molecular formula C26H32F3N3O4S2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID123992308
Molecular FormulaC26H32F3N3O4S2
Molecular Weight571.69 g/mol
Exact Mass571.18
IUPAC Name2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2C[C@H]3COC[C@H]3C2)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3N3O4S2/c1-25(33,26(27,28)29)20-6-8-21(9-7-20)32-11-10-31(38(34,35)24-5-3-2-4-23(24)37)15-22(32)14-30-12-18-16-36-17-19(18)13-30/h2-9,18-19,22,33,37H,10-17H2,1H3/t18-,19+,22-,25?/m0/s1
InChIKeyVQVZYQJGCXLMED-BHBIZHBUSA-N
XLogP3.20
TPSA73.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 20704127
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(oxan-4-yl)benzenesulfonamide
CID 20704193
2-[4-[4-(Benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 56932321
1,1,1-Trifluoro-2-(4-(4-(phenylsulfonyl)-1-piperazinyl)phenyl)-2-propanol
CID 56932985
2-[4-[4-(Benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol
CID 66582314
2-[4-[(2S)-2-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582362
2-[4-[(2S)-2-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582383
2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582384
2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582409
2-[4-[(2S)-4-(benzenesulfonyl)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582485
2-[4-[(2R)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582493
2-[4-[(2R)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol
CID 66582494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 123992308) is 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2C[C@H]3COC[C@H]3C2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is VQVZYQJGCXLMED-BHBIZHBUSA-N. The full InChI is InChI=1S/C26H32F3N3O4S2/c1-25(33,26(27,28)29)20-6-8-21(9-7-20)32-11-10-31(38(34,35)24-5-3-2-4-23(24)37)15-22(32)14-30-12-18-16-36-17-19(18)13-30/h2-9,18-19,22,33,37H,10-17H2,1H3/t18-,19+,22-,25?/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 571.69 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123992308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).