1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine

C25H24ClF3N2O2S2 — CID 90859879

IUPAC1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2cc(C(C)C)cc(S(=O)(=O)CC)c2)s1)C(F)(F)F
InChIInChI=1S/C25H24ClF3N2O2S2/c1-4-35(32,33)18-12-16(15(2)3)11-17(13-18)22-9-10-23(34-22)21(14-24(30)25(27,28)29)31-20-8-6-5-7-19(20)26/h5-13,15,30H,4,14H2,1-3H3/b30-24-,31-21+
InChIKeySLEMXUQIXNQKHW-JDZIFTSESA-N
MW541.06 g/mol
LogP8.08
Rot. Bonds8

About 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine

1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine (PubChem CID 90859879) has the molecular formula C25H24ClF3N2O2S2 and a molecular weight of 541.06 g/mol. Its IUPAC name is 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine.

Molecular Properties

Compound Name1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine
PubChem CID90859879
Molecular FormulaC25H24ClF3N2O2S2
Molecular Weight541.06 g/mol
Exact Mass540.09
IUPAC Name1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2cc(C(C)C)cc(S(=O)(=O)CC)c2)s1)C(F)(F)F
InChIInChI=1S/C25H24ClF3N2O2S2/c1-4-35(32,33)18-12-16(15(2)3)11-17(13-18)22-9-10-23(34-22)21(14-24(30)25(27,28)29)31-20-8-6-5-7-19(20)26/h5-13,15,30H,4,14H2,1-3H3/b30-24-,31-21+
InChIKeySLEMXUQIXNQKHW-JDZIFTSESA-N
XLogP8.08
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91103782
4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid
CID 91512469
4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 91383956
tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 91411372
N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
CID 91423576
2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91329723
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide
CID 90803549
1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
CID 91593185
2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91278625
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide
CID 90795225
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
CID 91129130
5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol
CID 90845170

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine?
The IUPAC name of 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine (CID 90859879) is 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine.
What is the SMILES notation for 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine?
The canonical SMILES for 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2cc(C(C)C)cc(S(=O)(=O)CC)c2)s1)C(F)(F)F.
What is the InChIKey of 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine?
The InChIKey is SLEMXUQIXNQKHW-JDZIFTSESA-N. The full InChI is InChI=1S/C25H24ClF3N2O2S2/c1-4-35(32,33)18-12-16(15(2)3)11-17(13-18)22-9-10-23(34-22)21(14-24(30)25(27,28)29)31-20-8-6-5-7-19(20)26/h5-13,15,30H,4,14H2,1-3H3/b30-24-,31-21+.
What are the key properties of 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine?
1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine has a molecular weight of 541.06 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine is sourced from PubChem (CID 90859879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).