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

C24H29F3N4O4S2 — CID 87058656

IUPAC4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCNC(=O)C2)cc1)C(F)(F)F
InChIInChI=1S/C24H29F3N4O4S2/c1-23(33,24(25,26)27)17-6-8-18(9-7-17)31-13-12-30(37(34,35)21-5-3-2-4-20(21)36)15-19(31)14-29-11-10-28-22(32)16-29/h2-3,5-9,19,33H,4,10-16H2,1H3,(H,28,32)/t19-,23?/m0/s1
InChIKeyXKLXXWPEBXKSCI-HSTJUUNISA-N
MW558.65 g/mol
LogP1.92
Rot. Bonds6

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

4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one (PubChem CID 87058656) has the molecular formula C24H29F3N4O4S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
PubChem CID87058656
Molecular FormulaC24H29F3N4O4S2
Molecular Weight558.65 g/mol
Exact Mass558.16
IUPAC Name4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCNC(=O)C2)cc1)C(F)(F)F
InChIInChI=1S/C24H29F3N4O4S2/c1-23(33,24(25,26)27)17-6-8-18(9-7-17)31-13-12-30(37(34,35)21-5-3-2-4-20(21)36)15-19(31)14-29-11-10-28-22(32)16-29/h2-3,5-9,19,33H,4,10-16H2,1H3,(H,28,32)/t19-,23?/m0/s1
InChIKeyXKLXXWPEBXKSCI-HSTJUUNISA-N
XLogP1.92
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 51.92
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': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one (CID 87058656) is 4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one is CC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCNC(=O)C2)cc1)C(F)(F)F.
What is the InChIKey of 4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one?
The InChIKey is XKLXXWPEBXKSCI-HSTJUUNISA-N. The full InChI is InChI=1S/C24H29F3N4O4S2/c1-23(33,24(25,26)27)17-6-8-18(9-7-17)31-13-12-30(37(34,35)21-5-3-2-4-20(21)36)15-19(31)14-29-11-10-28-22(32)16-29/h2-3,5-9,19,33H,4,10-16H2,1H3,(H,28,32)/t19-,23?/m0/s1.
What are the key properties of 4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one?
4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one has a molecular weight of 558.65 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 87058656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).