4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline

C24H18Cl2N2O2S — CID 139713062

IUPAC4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline
SMILESNc1ccc(Oc2ccc(Sc3ccc(Oc4ccc(N)c(Cl)c4)cc3)cc2)cc1Cl
InChIInChI=1S/C24H18Cl2N2O2S/c25-21-13-17(5-11-23(21)27)29-15-1-7-19(8-2-15)31-20-9-3-16(4-10-20)30-18-6-12-24(28)22(26)14-18/h1-14H,27-28H2
InChIKeyYYFQYKYUBVNUGA-UHFFFAOYSA-N
MW469.39 g/mol
LogP7.89
Rot. Bonds6

About 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline

4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline (PubChem CID 139713062) has the molecular formula C24H18Cl2N2O2S and a molecular weight of 469.39 g/mol. Its IUPAC name is 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline.

Molecular Properties

Compound Name4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline
PubChem CID139713062
Molecular FormulaC24H18Cl2N2O2S
Molecular Weight469.39 g/mol
Exact Mass468.05
IUPAC Name4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline
SMILESNc1ccc(Oc2ccc(Sc3ccc(Oc4ccc(N)c(Cl)c4)cc3)cc2)cc1Cl
InChIInChI=1S/C24H18Cl2N2O2S/c25-21-13-17(5-11-23(21)27)29-15-1-7-19(8-2-15)31-20-9-3-16(4-10-20)30-18-6-12-24(28)22(26)14-18/h1-14H,27-28H2
InChIKeyYYFQYKYUBVNUGA-UHFFFAOYSA-N
XLogP7.89
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline
CID 87483345
2-chloro-4-naphthalen-2-yloxyaniline
CID 175197159
4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline
CID 139713087
4-(4-amino-3-chlorophenoxy)pyridin-2-amine
CID 22936798
2-chloro-4-(3-methylphenoxy)aniline
CID 106701509
2-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 106701502
2-chloro-4-[(5-chloro-3-pyridinyl)oxy]aniline
CID 22148760
4-(4-amino-3-chlorophenyl)sulfanylbenzonitrile
CID 91667901
4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
CID 107280448
1-chloro-4-[4-(4-phenoxyphenyl)sulfanylphenoxy]benzene
CID 139804486
4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
CID 91879983
2-chloro-4-propan-2-yloxyaniline
CID 62113434

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline?
The IUPAC name of 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline (CID 139713062) is 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline.
What is the SMILES notation for 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline?
The canonical SMILES for 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline is Nc1ccc(Oc2ccc(Sc3ccc(Oc4ccc(N)c(Cl)c4)cc3)cc2)cc1Cl.
What is the InChIKey of 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline?
The InChIKey is YYFQYKYUBVNUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O2S/c25-21-13-17(5-11-23(21)27)29-15-1-7-19(8-2-15)31-20-9-3-16(4-10-20)30-18-6-12-24(28)22(26)14-18/h1-14H,27-28H2.
What are the key properties of 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline?
4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline has a molecular weight of 469.39 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline is sourced from PubChem (CID 139713062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).