4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C19H22F3N3O3S2 — CID 87059078

IUPAC4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC(N)=CCC3=S)CC2)cc1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O3S2/c1-18(26,19(20,21)22)13-2-5-15(6-3-13)24-8-10-25(11-9-24)30(27,28)17-12-14(23)4-7-16(17)29/h2-6,12,26H,7-11,23H2,1H3/t18-/m0/s1
InChIKeyKNEKFYZYRZPUKD-SFHVURJKSA-N
MW461.53 g/mol
LogP2.41
Rot. Bonds4

About 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87059078) has the molecular formula C19H22F3N3O3S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87059078
Molecular FormulaC19H22F3N3O3S2
Molecular Weight461.53 g/mol
Exact Mass461.11
IUPAC Name4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC(N)=CCC3=S)CC2)cc1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O3S2/c1-18(26,19(20,21)22)13-2-5-15(6-3-13)24-8-10-25(11-9-24)30(27,28)17-12-14(23)4-7-16(17)29/h2-6,12,26H,7-11,23H2,1H3/t18-/m0/s1
InChIKeyKNEKFYZYRZPUKD-SFHVURJKSA-N
XLogP2.41
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione with MolForge

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Related Compounds

2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 70659765
1,1,1-trifluoro-2-(4-piperidin-1-ylsulfonylphenyl)propan-2-ol
CID 11681587
2-[4-[4-(6-aminopyridazin-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659689
2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058425
2-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]acetonitrile
CID 87058271
2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058101
1-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
CID 87058509
2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876692
2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058183
(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 71715932
2-[(3S)-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876451
2-[(3R)-3-[(3-fluorophenyl)methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876518

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87059078) is 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC(N)=CCC3=S)CC2)cc1)C(F)(F)F.
What is the InChIKey of 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is KNEKFYZYRZPUKD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22F3N3O3S2/c1-18(26,19(20,21)22)13-2-5-15(6-3-13)24-8-10-25(11-9-24)30(27,28)17-12-14(23)4-7-16(17)29/h2-6,12,26H,7-11,23H2,1H3/t18-/m0/s1.
What are the key properties of 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 461.53 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87059078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).