N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide

C22H22Cl2F3N3O2S — CID 123410189

IUPACN'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide
SMILESCCC(/N=C/N)/C(=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C22H22Cl2F3N3O2S/c1-3-20(29-13-28)21(33(2,31)32)30-18-7-4-14(5-8-18)6-9-19(22(25,26)27)15-10-16(23)12-17(24)11-15/h4-13,19-20H,3H2,1-2H3,(H2,28,29)/b9-6?,30-21+
InChIKeyZQLHWQWQTMRCFW-VHPMTFJFSA-N
MW520.40 g/mol
LogP6.19
Rot. Bonds7

About N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide

N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide (PubChem CID 123410189) has the molecular formula C22H22Cl2F3N3O2S and a molecular weight of 520.40 g/mol. Its IUPAC name is N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide
PubChem CID123410189
Molecular FormulaC22H22Cl2F3N3O2S
Molecular Weight520.40 g/mol
Exact Mass519.08
IUPAC NameN'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide
SMILESCCC(/N=C/N)/C(=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C22H22Cl2F3N3O2S/c1-3-20(29-13-28)21(33(2,31)32)30-18-7-4-14(5-8-18)6-9-19(22(25,26)27)15-10-16(23)12-17(24)11-15/h4-13,19-20H,3H2,1-2H3,(H2,28,29)/b9-6?,30-21+
InChIKeyZQLHWQWQTMRCFW-VHPMTFJFSA-N
XLogP6.19
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide
CID 123615633
5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one
CID 144677630
4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
CID 146863713
[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 86675181
[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
CID 123707372
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217882
2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-hydroxy-3H-isoindol-1-one
CID 129208793
2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide
CID 144653016
N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide
CID 134217870
N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide
CID 144653115
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
CID 134217732
N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236564

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide?
The IUPAC name of N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide (CID 123410189) is N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide.
What is the SMILES notation for N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide?
The canonical SMILES for N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide is CCC(/N=C/N)/C(=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide?
The InChIKey is ZQLHWQWQTMRCFW-VHPMTFJFSA-N. The full InChI is InChI=1S/C22H22Cl2F3N3O2S/c1-3-20(29-13-28)21(33(2,31)32)30-18-7-4-14(5-8-18)6-9-19(22(25,26)27)15-10-16(23)12-17(24)11-15/h4-13,19-20H,3H2,1-2H3,(H2,28,29)/b9-6?,30-21+.
What are the key properties of N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide?
N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide has a molecular weight of 520.40 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide is sourced from PubChem (CID 123410189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).