4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H29F3N6O3S2 — CID 22562809

IUPAC4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H29F3N6O3S2/c1-27(2)25(38)37(22-8-7-21(19-33)24(17-22)28(29,30)31)26(41)36(27)12-4-3-11-34-13-15-35(16-14-34)42(39,40)23-9-5-20(18-32)6-10-23/h5-10,17H,3-4,11-16H2,1-2H3
InChIKeyTYZJIVVEOUUCBO-UHFFFAOYSA-N
MW618.71 g/mol
LogP3.95
Rot. Bonds8

About 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562809) has the molecular formula C28H29F3N6O3S2 and a molecular weight of 618.71 g/mol. Its IUPAC name is 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22562809
Molecular FormulaC28H29F3N6O3S2
Molecular Weight618.71 g/mol
Exact Mass618.17
IUPAC Name4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H29F3N6O3S2/c1-27(2)25(38)37(22-8-7-21(19-33)24(17-22)28(29,30)31)26(41)36(27)12-4-3-11-34-13-15-35(16-14-34)42(39,40)23-9-5-20(18-32)6-10-23/h5-10,17H,3-4,11-16H2,1-2H3
InChIKeyTYZJIVVEOUUCBO-UHFFFAOYSA-N
XLogP3.95
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.71
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562809) is 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is TYZJIVVEOUUCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3S2/c1-27(2)25(38)37(22-8-7-21(19-33)24(17-22)28(29,30)31)26(41)36(27)12-4-3-11-34-13-15-35(16-14-34)42(39,40)23-9-5-20(18-32)6-10-23/h5-10,17H,3-4,11-16H2,1-2H3.
What are the key properties of 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 618.71 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).