4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol

C19H13ClF2N2O3S — CID 69012664

IUPAC4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(CNc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C19H13ClF2N2O3S/c20-12-1-4-15(5-2-12)28-18-6-3-14(24(26)27)7-11(18)10-23-13-8-16(21)19(25)17(22)9-13/h1-9,23,25H,10H2
InChIKeyAPXLXRYQRJANHU-UHFFFAOYSA-N
MW422.84 g/mol
LogP6.00
Rot. Bonds6

About 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol

4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol (PubChem CID 69012664) has the molecular formula C19H13ClF2N2O3S and a molecular weight of 422.84 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
PubChem CID69012664
Molecular FormulaC19H13ClF2N2O3S
Molecular Weight422.84 g/mol
Exact Mass422.03
IUPAC Name4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(CNc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C19H13ClF2N2O3S/c20-12-1-4-15(5-2-12)28-18-6-3-14(24(26)27)7-11(18)10-23-13-8-16(21)19(25)17(22)9-13/h1-9,23,25H,10H2
InChIKeyAPXLXRYQRJANHU-UHFFFAOYSA-N
XLogP6.00
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 56.00
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-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
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
2,4-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 87656411
2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 161379481
N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
CID 62811058
2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 69012091
2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 69012306
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-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol?
The IUPAC name of 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol (CID 69012664) is 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol?
The canonical SMILES for 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol is O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(CNc2cc(F)c(O)c(F)c2)c1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol?
The InChIKey is APXLXRYQRJANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O3S/c20-12-1-4-15(5-2-12)28-18-6-3-14(24(26)27)7-11(18)10-23-13-8-16(21)19(25)17(22)9-13/h1-9,23,25H,10H2.
What are the key properties of 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol?
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol has a molecular weight of 422.84 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol is sourced from PubChem (CID 69012664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).