2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol

C19H14Br2N2O3S — CID 69012091

IUPAC2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2CNc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C19H14Br2N2O3S/c20-16-9-13(10-17(21)19(16)24)22-11-12-3-1-2-4-18(12)27-15-7-5-14(6-8-15)23(25)26/h1-10,22,24H,11H2
InChIKeyVPYDQMLEOSPZBH-UHFFFAOYSA-N
MW510.21 g/mol
LogP6.59
Rot. Bonds6

About 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol

2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol (PubChem CID 69012091) has the molecular formula C19H14Br2N2O3S and a molecular weight of 510.21 g/mol. Its IUPAC name is 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
PubChem CID69012091
Molecular FormulaC19H14Br2N2O3S
Molecular Weight510.21 g/mol
Exact Mass507.91
IUPAC Name2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2CNc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C19H14Br2N2O3S/c20-16-9-13(10-17(21)19(16)24)22-11-12-3-1-2-4-18(12)27-15-7-5-14(6-8-15)23(25)26/h1-10,22,24H,11H2
InChIKeyVPYDQMLEOSPZBH-UHFFFAOYSA-N
XLogP6.59
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.21
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

2,6-dibromo-4-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenol
CID 69012309
N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63808522
2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 161379481
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
CID 69012664
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349
2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69009753
2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol
CID 87653898
N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63807291
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010523
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 69012306
4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69014427

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol?
The IUPAC name of 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol (CID 69012091) is 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol?
The canonical SMILES for 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol is O=[N+]([O-])c1ccc(Sc2ccccc2CNc2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol?
The InChIKey is VPYDQMLEOSPZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N2O3S/c20-16-9-13(10-17(21)19(16)24)22-11-12-3-1-2-4-18(12)27-15-7-5-14(6-8-15)23(25)26/h1-10,22,24H,11H2.
What are the key properties of 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol?
2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol has a molecular weight of 510.21 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol is sourced from PubChem (CID 69012091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).