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

C21H22F3N3O3S2 — CID 87058271

IUPAC2-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]acetonitrile
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)CC2CC#N)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3N3O3S2/c1-20(28,21(22,23)24)15-6-8-16(9-7-15)27-13-12-26(14-17(27)10-11-25)32(29,30)19-5-3-2-4-18(19)31/h2-3,5-9,17,28H,4,10,12-14H2,1H3
InChIKeyYEPDJKFGEPLYLS-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.40
Rot. Bonds5

About 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

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 (PubChem CID 87058271) has the molecular formula C21H22F3N3O3S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]acetonitrile
PubChem CID87058271
Molecular FormulaC21H22F3N3O3S2
Molecular Weight485.55 g/mol
Exact Mass485.11
IUPAC Name2-[4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]acetonitrile
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)CC2CC#N)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3N3O3S2/c1-20(28,21(22,23)24)15-6-8-16(9-7-15)27-13-12-26(14-17(27)10-11-25)32(29,30)19-5-3-2-4-18(19)31/h2-3,5-9,17,28H,4,10,12-14H2,1H3
InChIKeyYEPDJKFGEPLYLS-UHFFFAOYSA-N
XLogP3.40
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)CC2CC#N)cc1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YEPDJKFGEPLYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S2/c1-20(28,21(22,23)24)15-6-8-16(9-7-15)27-13-12-26(14-17(27)10-11-25)32(29,30)19-5-3-2-4-18(19)31/h2-3,5-9,17,28H,4,10,12-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 485.55 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87058271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).