2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol

C40H37Cl2N3O6S2 — CID 160597287

IUPAC2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(CNc2cccc(CO)c2O)c1.O=S(=O)(c1ccc(Cl)cc1)c1ccccc1CNc1cccc(CO)c1O
InChIInChI=1S/C20H19ClN2O2S.C20H18ClNO4S/c21-15-4-7-17(8-5-15)26-19-9-6-16(22)10-14(19)11-23-18-3-1-2-13(12-24)20(18)25;21-16-8-10-17(11-9-16)27(25,26)19-7-2-1-4-14(19)12-22-18-6-3-5-15(13-23)20(18)24/h1-10,23-25H,11-12,22H2;1-11,22-24H,12-13H2
InChIKeyRDUKKWKCRCCUAP-UHFFFAOYSA-N
MW790.79 g/mol
LogP8.87
Rot. Bonds12

About 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol

2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol (PubChem CID 160597287) has the molecular formula C40H37Cl2N3O6S2 and a molecular weight of 790.79 g/mol. Its IUPAC name is 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol.

Molecular Properties

Compound Name2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol
PubChem CID160597287
Molecular FormulaC40H37Cl2N3O6S2
Molecular Weight790.79 g/mol
Exact Mass789.15
IUPAC Name2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(CNc2cccc(CO)c2O)c1.O=S(=O)(c1ccc(Cl)cc1)c1ccccc1CNc1cccc(CO)c1O
InChIInChI=1S/C20H19ClN2O2S.C20H18ClNO4S/c21-15-4-7-17(8-5-15)26-19-9-6-16(22)10-14(19)11-23-18-3-1-2-13(12-24)20(18)25;21-16-8-10-17(11-9-16)27(25,26)19-7-2-1-4-14(19)12-22-18-6-3-5-15(13-23)20(18)24/h1-10,23-25H,11-12,22H2;1-11,22-24H,12-13H2
InChIKeyRDUKKWKCRCCUAP-UHFFFAOYSA-N
XLogP8.87
TPSA165.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.79
LogP ≤ 58.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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-[[2-(3-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol
CID 69008982
3-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-hydroxybenzoic acid;2-fluoro-6-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]-4-nitrophenol;2-fluoro-4-nitro-6-[(2-phenylsulfanylphenyl)methylamino]phenol
CID 159306966
2-[[5-amino-2-(4-fluorophenyl)sulfanylphenyl]methylamino]-4-chlorophenol
CID 142673906
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
2,6-dichloro-4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]phenol
CID 69012492
2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-5-nitrosophenol
CID 142879648
4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2,6-difluorophenol
CID 69012189
4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69014427
4-bromo-2-[[2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-fluorophenol
CID 58828939
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)sulfonylphenyl]methylamino]-2-fluorophenol
CID 69013367

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol?
The IUPAC name of 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol (CID 160597287) is 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol.
What is the SMILES notation for 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol?
The canonical SMILES for 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol is Nc1ccc(Sc2ccc(Cl)cc2)c(CNc2cccc(CO)c2O)c1.O=S(=O)(c1ccc(Cl)cc1)c1ccccc1CNc1cccc(CO)c1O.
What is the InChIKey of 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol?
The InChIKey is RDUKKWKCRCCUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S.C20H18ClNO4S/c21-15-4-7-17(8-5-15)26-19-9-6-16(22)10-14(19)11-23-18-3-1-2-13(12-24)20(18)25;21-16-8-10-17(11-9-16)27(25,26)19-7-2-1-4-14(19)12-22-18-6-3-5-15(13-23)20(18)24/h1-10,23-25H,11-12,22H2;1-11,22-24H,12-13H2.
What are the key properties of 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol?
2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol has a molecular weight of 790.79 g/mol, XLogP of 8.87, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-6-(hydroxymethyl)phenol;2-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-6-(hydroxymethyl)phenol is sourced from PubChem (CID 160597287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).