5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol

C25H23ClF2N2O3S — CID 90845170

IUPAC5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol
SMILES[H]/N=C(/C/C(=N\c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1F)c1c(F)cccc1Cl)C(C)(C)O
InChIInChI=1S/C25H23ClF2N2O3S/c1-25(2,31)23(29)14-22(24-18(26)8-5-9-19(24)27)30-21-11-10-16(13-20(21)28)15-6-4-7-17(12-15)34(3,32)33/h4-13,29,31H,14H2,1-3H3/b29-23-,30-22+
InChIKeyZNFQYJFVFDOSDV-JLNTUJCBSA-N
MW504.99 g/mol
LogP5.99
Rot. Bonds7

About 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol

5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol (PubChem CID 90845170) has the molecular formula C25H23ClF2N2O3S and a molecular weight of 504.99 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol
PubChem CID90845170
Molecular FormulaC25H23ClF2N2O3S
Molecular Weight504.99 g/mol
Exact Mass504.11
IUPAC Name5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol
SMILES[H]/N=C(/C/C(=N\c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1F)c1c(F)cccc1Cl)C(C)(C)O
InChIInChI=1S/C25H23ClF2N2O3S/c1-25(2,31)23(29)14-22(24-18(26)8-5-9-19(24)27)30-21-11-10-16(13-20(21)28)15-6-4-7-17(12-15)34(3,32)33/h4-13,29,31H,14H2,1-3H3/b29-23-,30-22+
InChIKeyZNFQYJFVFDOSDV-JLNTUJCBSA-N
XLogP5.99
TPSA90.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 55.99
H-Bond Donors ≤ 52
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
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4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
CID 91013933
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 91383956
2-[2-(2,6-dichlorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948381
2-[2-(2-chloro-6-fluorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251471
1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine
CID 90859879
N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
CID 91423576
4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid
CID 91512469
3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 90952968
1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
CID 91593185
3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
CID 91579895

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol (CID 90845170) is 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol is [H]/N=C(/C/C(=N\c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1F)c1c(F)cccc1Cl)C(C)(C)O.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol?
The InChIKey is ZNFQYJFVFDOSDV-JLNTUJCBSA-N. The full InChI is InChI=1S/C25H23ClF2N2O3S/c1-25(2,31)23(29)14-22(24-18(26)8-5-9-19(24)27)30-21-11-10-16(13-20(21)28)15-6-4-7-17(12-15)34(3,32)33/h4-13,29,31H,14H2,1-3H3/b29-23-,30-22+.
What are the key properties of 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol?
5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol has a molecular weight of 504.99 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol is sourced from PubChem (CID 90845170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).