2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol

C38H28Cl5N3O4S2 — CID 161379481

IUPAC2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2CNc2cc(Cl)cc(Cl)c2O)cc1.Oc1c(Cl)cc(Cl)cc1NCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl3NOS.C19H14Cl2N2O3S/c20-13-5-7-15(8-6-13)25-18-4-2-1-3-12(18)11-23-17-10-14(21)9-16(22)19(17)24;20-13-9-16(21)19(24)17(10-13)22-11-12-3-1-2-4-18(12)27-15-7-5-14(6-8-15)23(25)26/h1-10,23-24H,11H2;1-10,22,24H,11H2
InChIKeyVRNKUTFKYXXGDE-UHFFFAOYSA-N
MW832.06 g/mol
LogP13.49
Rot. Bonds11

About 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol

2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol (PubChem CID 161379481) has the molecular formula C38H28Cl5N3O4S2 and a molecular weight of 832.06 g/mol. Its IUPAC name is 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
PubChem CID161379481
Molecular FormulaC38H28Cl5N3O4S2
Molecular Weight832.06 g/mol
Exact Mass829.00
IUPAC Name2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2CNc2cc(Cl)cc(Cl)c2O)cc1.Oc1c(Cl)cc(Cl)cc1NCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl3NOS.C19H14Cl2N2O3S/c20-13-5-7-15(8-6-13)25-18-4-2-1-3-12(18)11-23-17-10-14(21)9-16(22)19(17)24;20-13-9-16(21)19(24)17(10-13)22-11-12-3-1-2-4-18(12)27-15-7-5-14(6-8-15)23(25)26/h1-10,23-24H,11H2;1-10,22,24H,11H2
InChIKeyVRNKUTFKYXXGDE-UHFFFAOYSA-N
XLogP13.49
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.06
LogP ≤ 513.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69014427
2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 69012091
2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-nitrosophenol
CID 142879648
4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
CID 58828939
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
CID 69012664
N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63808522
2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 87656411
3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol
CID 159306966
1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone
CID 173221471
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010523
2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 160792735

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol?
The IUPAC name of 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol (CID 161379481) is 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol?
The canonical SMILES for 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol is O=[N+]([O-])c1ccc(Sc2ccccc2CNc2cc(Cl)cc(Cl)c2O)cc1.Oc1c(Cl)cc(Cl)cc1NCc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol?
The InChIKey is VRNKUTFKYXXGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3NOS.C19H14Cl2N2O3S/c20-13-5-7-15(8-6-13)25-18-4-2-1-3-12(18)11-23-17-10-14(21)9-16(22)19(17)24;20-13-9-16(21)19(24)17(10-13)22-11-12-3-1-2-4-18(12)27-15-7-5-14(6-8-15)23(25)26/h1-10,23-24H,11H2;1-10,22,24H,11H2.
What are the key properties of 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol?
2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol has a molecular weight of 832.06 g/mol, XLogP of 13.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol is sourced from PubChem (CID 161379481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).