4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline

C24H20N2O2S — CID 134362895

IUPAC4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline
SMILESNc1ccc(Sc2ccc(N)cc2Oc2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C24H20N2O2S/c25-17-11-13-23(21(15-17)27-19-7-3-1-4-8-19)29-24-14-12-18(26)16-22(24)28-20-9-5-2-6-10-20/h1-16H,25-26H2
InChIKeyCYAFIDQLJLIATC-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.59
Rot. Bonds6

About 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline

4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline (PubChem CID 134362895) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline.

Molecular Properties

Compound Name4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline
PubChem CID134362895
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline
SMILESNc1ccc(Sc2ccc(N)cc2Oc2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C24H20N2O2S/c25-17-11-13-23(21(15-17)27-19-7-3-1-4-8-19)29-24-14-12-18(26)16-22(24)28-20-9-5-2-6-10-20/h1-16H,25-26H2
InChIKeyCYAFIDQLJLIATC-UHFFFAOYSA-N
XLogP6.59
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.59
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-phenoxy-3-propan-2-yloxyaniline
CID 18616750
4-(3-aminophenyl)-3-phenoxyaniline
CID 68785686
6-phenoxybenzene-1,2,4-triamine
CID 139667356
2,5-diphenoxybenzene-1,4-diamine
CID 139696987
4-phenoxyaniline
CID 158390066
3-[2-(3-phenoxyphenoxy)phenoxy]aniline
CID 141038666
5-phenoxynaphthalen-2-amine
CID 138739792
4-[2-(4-aminophenoxy)phenoxy]aniline
CID 15373719
3-(3-phenoxyphenoxy)aniline
CID 68727404
3-[2-(3-aminophenoxy)phenoxy]aniline
CID 22184040
3-methoxy-4-(4-phenoxyphenyl)aniline
CID 57279676
3-(4-aminophenoxy)-5-phenoxyaniline
CID 686776

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline?
The IUPAC name of 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline (CID 134362895) is 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline.
What is the SMILES notation for 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline?
The canonical SMILES for 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline is Nc1ccc(Sc2ccc(N)cc2Oc2ccccc2)c(Oc2ccccc2)c1.
What is the InChIKey of 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline?
The InChIKey is CYAFIDQLJLIATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c25-17-11-13-23(21(15-17)27-19-7-3-1-4-8-19)29-24-14-12-18(26)16-22(24)28-20-9-5-2-6-10-20/h1-16H,25-26H2.
What are the key properties of 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline?
4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline has a molecular weight of 400.50 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-phenoxyphenyl)sulfanyl-3-phenoxyaniline is sourced from PubChem (CID 134362895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).