2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene

C22H18Cl2F3N2O4S- — CID 175402851

IUPAC2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCN(c1ccc(CC(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1)S(=O)[O-]
InChIInChI=1S/C22H19Cl2F3N2O4S/c1-29(34(31)32)17-9-7-14(8-10-17)11-19(30)28-16-12-18(23)20(15-5-3-2-4-6-15)21(24,13-16)33-22(25,26)27/h2-10,12H,11,13H2,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyNGRNQPIJDJMNQG-UHFFFAOYSA-M
MW534.36 g/mol
LogP4.98
Rot. Bonds7

About 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene

2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 175402851) has the molecular formula C22H18Cl2F3N2O4S- and a molecular weight of 534.36 g/mol. Its IUPAC name is 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID175402851
Molecular FormulaC22H18Cl2F3N2O4S-
Molecular Weight534.36 g/mol
Exact Mass533.03
IUPAC Name2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCN(c1ccc(CC(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1)S(=O)[O-]
InChIInChI=1S/C22H19Cl2F3N2O4S/c1-29(34(31)32)17-9-7-14(8-10-17)11-19(30)28-16-12-18(23)20(15-5-3-2-4-6-15)21(24,13-16)33-22(25,26)27/h2-10,12H,11,13H2,1H3,(H,28,30)(H,31,32)/p-1
InChIKeyNGRNQPIJDJMNQG-UHFFFAOYSA-M
XLogP4.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
CID 175052038
methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
CID 175054306
1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene
CID 91806295
2-(4-phenylphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26087747
N-(3,5-dichloro-4-phenylphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 123708136
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
N-(2-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25299245
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55789087
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 4664996
N-(2-chloro-5-nitrophenyl)-2-(4-phenylphenyl)acetamide
CID 92556751
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-2-(4-phenylphenyl)acetamide
CID 27807429
2-(4-methylphenyl)-N-(5-phenyl-2-pyridinyl)acetamide
CID 90935995

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene (CID 175402851) is 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene is CN(c1ccc(CC(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1)S(=O)[O-].
What is the InChIKey of 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is NGRNQPIJDJMNQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19Cl2F3N2O4S/c1-29(34(31)32)17-9-7-14(8-10-17)11-19(30)28-16-12-18(23)20(15-5-3-2-4-6-15)21(24,13-16)33-22(25,26)27/h2-10,12H,11,13H2,1H3,(H,28,30)(H,31,32)/p-1.
What are the key properties of 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene?
2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 534.36 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 175402851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).