4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol

C19H14Cl2N2O3S — CID 69014427

IUPAC4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(CNc2cc(Cl)ccc2O)c1
InChIInChI=1S/C19H14Cl2N2O3S/c20-13-1-5-16(6-2-13)27-19-8-4-15(23(25)26)9-12(19)11-22-17-10-14(21)3-7-18(17)24/h1-10,22,24H,11H2
InChIKeyTVMLXNJVMUOMCK-UHFFFAOYSA-N
MW421.31 g/mol
LogP6.37
Rot. Bonds6

About 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol

4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol (PubChem CID 69014427) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 421.31 g/mol. Its IUPAC name is 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
PubChem CID69014427
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight421.31 g/mol
Exact Mass420.01
IUPAC Name4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(CNc2cc(Cl)ccc2O)c1
InChIInChI=1S/C19H14Cl2N2O3S/c20-13-1-5-16(6-2-13)27-19-8-4-15(23(25)26)9-12(19)11-22-17-10-14(21)3-7-18(17)24/h1-10,22,24H,11H2
InChIKeyTVMLXNJVMUOMCK-UHFFFAOYSA-N
XLogP6.37
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010523
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
CID 69012664
2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 161379481
2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 87656411
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69009753
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
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 69012306
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol
CID 87653898
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?
The IUPAC name of 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol (CID 69014427) is 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol.
What is the SMILES notation for 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?
The canonical SMILES for 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol is O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(CNc2cc(Cl)ccc2O)c1.
What is the InChIKey of 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?
The InChIKey is TVMLXNJVMUOMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c20-13-1-5-16(6-2-13)27-19-8-4-15(23(25)26)9-12(19)11-22-17-10-14(21)3-7-18(17)24/h1-10,22,24H,11H2.
What are the key properties of 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol?
4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol has a molecular weight of 421.31 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol is sourced from PubChem (CID 69014427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).