1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol

C63H56Cl3N3O8S3 — CID 87963957

About 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol

1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol (PubChem CID 87963957) has the molecular formula C63H56Cl3N3O8S3 and a molecular weight of 1185.71 g/mol. Its IUPAC name is 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol
• PubChem CID: 87963957
• Molecular Formula: C63H56Cl3N3O8S3
• Molecular Weight: 1185.71 g/mol
• Exact Mass: 1183.23
• IUPAC Name: 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol
• SMILES: CC(=O)c1cc(NCc2ccccc2Sc2ccc(C)cc2)cc(Cl)c1O.CC(=O)c1cc(NCc2ccccc2Sc2ccccc2)cc(Cl)c1O.O=S(=O)(c1ccc(Cl)cc1)c1ccccc1CNc1ccc(O)c(CO)c1
• InChI: InChI=1S/C22H20ClNO2S.C21H18ClNO2S.C20H18ClNO4S/c1-14-7-9-18(10-8-14)27-21-6-4-3-5-16(21)13-24-17-11-19(15(2)25)22(26)20(23)12-17;1-14(24)18-11-16(12-19(22)21(18)25)23-13-15-7-5-6-10-20(15)26-17-8-3-2-4-9-17;21-16-5-8-18(9-6-16)27(25,26)20-4-2-1-3-14(20)12-22-17-7-10-19(24)15(11-17)13-23/h3-12,24,26H,13H2,1-2H3;2-12,23,25H,13H2,1H3;1-11,22-24H,12-13H2
• InChIKey: QHBSWGILRBZCOZ-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 185.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1185.71
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol?

The IUPAC name of 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol (CID 87963957) is 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol.

What is the SMILES notation for 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol?

The canonical SMILES for 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol is CC(=O)c1cc(NCc2ccccc2Sc2ccc(C)cc2)cc(Cl)c1O.CC(=O)c1cc(NCc2ccccc2Sc2ccccc2)cc(Cl)c1O.O=S(=O)(c1ccc(Cl)cc1)c1ccccc1CNc1ccc(O)c(CO)c1.

What is the InChIKey of 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol?

The InChIKey is QHBSWGILRBZCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2S.C21H18ClNO2S.C20H18ClNO4S/c1-14-7-9-18(10-8-14)27-21-6-4-3-5-16(21)13-24-17-11-19(15(2)25)22(26)20(23)12-17;1-14(24)18-11-16(12-19(22)21(18)25)23-13-15-7-5-6-10-20(15)26-17-8-3-2-4-9-17;21-16-5-8-18(9-6-16)27(25,26)20-4-2-1-3-14(20)12-22-17-7-10-19(24)15(11-17)13-23/h3-12,24,26H,13H2,1-2H3;2-12,23,25H,13H2,1H3;1-11,22-24H,12-13H2.

What are the key properties of 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol?

1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol has a molecular weight of 1185.71 g/mol, XLogP of 16.31, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 87963957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).