2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol

C57H44Cl4F3N3O3S3 — CID 161445343

IUPAC2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
SMILESOc1c(F)cccc1NCc1ccccc1Sc1ccc(Cl)c(Cl)c1.Oc1c(F)cccc1NCc1ccccc1Sc1cccc(Cl)c1.Oc1c(F)cccc1NCc1ccccc1Sc1ccccc1Cl
InChIInChI=1S/C19H14Cl2FNOS.2C19H15ClFNOS/c20-14-9-8-13(10-15(14)21)25-18-7-2-1-4-12(18)11-23-17-6-3-5-16(22)19(17)24;20-14-7-2-4-11-18(14)24-17-10-3-1-6-13(17)12-22-16-9-5-8-15(21)19(16)23;20-14-6-3-7-15(11-14)24-18-10-2-1-5-13(18)12-22-17-9-4-8-16(21)19(17)23/h1-10,23-24H,11H2;2*1-11,22-23H,12H2
InChIKeyVZUWPZYYFWALMX-UHFFFAOYSA-N
MW1114.00 g/mol
LogP18.50
Rot. Bonds15

About 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol

2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol (PubChem CID 161445343) has the molecular formula C57H44Cl4F3N3O3S3 and a molecular weight of 1114.00 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
PubChem CID161445343
Molecular FormulaC57H44Cl4F3N3O3S3
Molecular Weight1114.00 g/mol
Exact Mass1111.13
IUPAC Name2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
SMILESOc1c(F)cccc1NCc1ccccc1Sc1ccc(Cl)c(Cl)c1.Oc1c(F)cccc1NCc1ccccc1Sc1cccc(Cl)c1.Oc1c(F)cccc1NCc1ccccc1Sc1ccccc1Cl
InChIInChI=1S/C19H14Cl2FNOS.2C19H15ClFNOS/c20-14-9-8-13(10-15(14)21)25-18-7-2-1-4-12(18)11-23-17-6-3-5-16(22)19(17)24;20-14-7-2-4-11-18(14)24-17-10-3-1-6-13(17)12-22-16-9-5-8-15(21)19(16)23;20-14-6-3-7-15(11-14)24-18-10-2-1-5-13(18)12-22-17-9-4-8-16(21)19(17)23/h1-10,23-24H,11H2;2*1-11,22-23H,12H2
InChIKeyVZUWPZYYFWALMX-UHFFFAOYSA-N
XLogP18.50
TPSA96.78 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.00
LogP ≤ 518.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol with MolForge

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Related Compounds

3-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;3-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid
CID 160727249
2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol
CID 69008982
2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol
CID 69009203
4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
CID 58828939
N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
CID 69011245
2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-nitrosophenol
CID 142879648
1-[2-(3-chlorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63808082
4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010914
2-chloro-6-[(4-chloro-2-fluoroanilino)methyl]phenol
CID 112606494
2-chloro-6-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 112606398
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorophenol
CID 69010950
N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
CID 69013689

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
The IUPAC name of 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol (CID 161445343) is 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
The canonical SMILES for 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol is Oc1c(F)cccc1NCc1ccccc1Sc1ccc(Cl)c(Cl)c1.Oc1c(F)cccc1NCc1ccccc1Sc1cccc(Cl)c1.Oc1c(F)cccc1NCc1ccccc1Sc1ccccc1Cl.
What is the InChIKey of 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
The InChIKey is VZUWPZYYFWALMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FNOS.2C19H15ClFNOS/c20-14-9-8-13(10-15(14)21)25-18-7-2-1-4-12(18)11-23-17-6-3-5-16(22)19(17)24;20-14-7-2-4-11-18(14)24-17-10-3-1-6-13(17)12-22-16-9-5-8-15(21)19(16)23;20-14-6-3-7-15(11-14)24-18-10-2-1-5-13(18)12-22-17-9-4-8-16(21)19(17)23/h1-10,23-24H,11H2;2*1-11,22-23H,12H2.
What are the key properties of 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol?
2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol has a molecular weight of 1114.00 g/mol, XLogP of 18.50, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol;2-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol is sourced from PubChem (CID 161445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).