2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol

C20H16FN3O5S — CID 87653898

IUPAC2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cc(F)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16FN3O5S/c1-12-2-5-16(6-3-12)30-19-7-4-15(23(26)27)8-13(19)11-22-14-9-17(21)20(25)18(10-14)24(28)29/h2-10,22,25H,11H2,1H3
InChIKeyOYIOCWMIBBCEKB-UHFFFAOYSA-N
MW429.43 g/mol
LogP5.42
Rot. Bonds7

About 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol

2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol (PubChem CID 87653898) has the molecular formula C20H16FN3O5S and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol.

Molecular Properties

Compound Name2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol
PubChem CID87653898
Molecular FormulaC20H16FN3O5S
Molecular Weight429.43 g/mol
Exact Mass429.08
IUPAC Name2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cc(F)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16FN3O5S/c1-12-2-5-16(6-3-12)30-19-7-4-15(23(26)27)8-13(19)11-22-14-9-17(21)20(25)18(10-14)24(28)29/h2-10,22,25H,11H2,1H3
InChIKeyOYIOCWMIBBCEKB-UHFFFAOYSA-N
XLogP5.42
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69009753
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
CID 69012664
2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 69012306
2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 87656411
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-2-phenylhydrazine
CID 169385478
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010523
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-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-hydroxy-3-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 160792735
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
CID 62811058

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol?
The IUPAC name of 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol (CID 87653898) is 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol.
What is the SMILES notation for 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol?
The canonical SMILES for 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CNc2cc(F)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol?
The InChIKey is OYIOCWMIBBCEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5S/c1-12-2-5-16(6-3-12)30-19-7-4-15(23(26)27)8-13(19)11-22-14-9-17(21)20(25)18(10-14)24(28)29/h2-10,22,25H,11H2,1H3.
What are the key properties of 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol?
2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol has a molecular weight of 429.43 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol is sourced from PubChem (CID 87653898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).