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

C20H17ClN2O4S — CID 69010523

IUPAC4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(CNc2ccc(O)c(CO)c2)c1
InChIInChI=1S/C20H17ClN2O4S/c21-15-1-5-18(6-2-15)28-20-8-4-17(23(26)27)10-13(20)11-22-16-3-7-19(25)14(9-16)12-24/h1-10,22,24-25H,11-12H2
InChIKeyBIXPXCSKGCATDF-UHFFFAOYSA-N
MW416.89 g/mol
LogP5.21
Rot. Bonds7

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

4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol (PubChem CID 69010523) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
PubChem CID69010523
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(CNc2ccc(O)c(CO)c2)c1
InChIInChI=1S/C20H17ClN2O4S/c21-15-1-5-18(6-2-15)28-20-8-4-17(23(26)27)10-13(20)11-22-16-3-7-19(25)14(9-16)12-24/h1-10,22,24-25H,11-12H2
InChIKeyBIXPXCSKGCATDF-UHFFFAOYSA-N
XLogP5.21
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.89
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69014427
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
2,6-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-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010914
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-dichloro-3-methyl-6-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 87656411
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2,4-dichloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]phenol;2,4-dichloro-6-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 161379481
2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
CID 174571987
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol (CID 69010523) is 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol is O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(CNc2ccc(O)c(CO)c2)c1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol?
The InChIKey is BIXPXCSKGCATDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c21-15-1-5-18(6-2-15)28-20-8-4-17(23(26)27)10-13(20)11-22-16-3-7-19(25)14(9-16)12-24/h1-10,22,24-25H,11-12H2.
What are the key properties of 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol?
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol has a molecular weight of 416.89 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 69010523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).