3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone

C49H40N4O7S — CID 159147776

IUPAC3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone
SMILESNc1cccc(Oc2ccc(C(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C25H20N2O3.C24H20N2O4S/c26-19-3-1-5-23(15-19)29-21-11-7-17(8-12-21)25(28)18-9-13-22(14-10-18)30-24-6-2-4-20(27)16-24;25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22/h1-16H,26-27H2;1-16H,25-26H2
InChIKeyKIXCAXUUGARRNN-UHFFFAOYSA-N
MW828.95 g/mol
LogP10.94
Rot. Bonds12

About 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone

3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone (PubChem CID 159147776) has the molecular formula C49H40N4O7S and a molecular weight of 828.95 g/mol. Its IUPAC name is 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone.

Molecular Properties

Compound Name3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone
PubChem CID159147776
Molecular FormulaC49H40N4O7S
Molecular Weight828.95 g/mol
Exact Mass828.26
IUPAC Name3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone
SMILESNc1cccc(Oc2ccc(C(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C25H20N2O3.C24H20N2O4S/c26-19-3-1-5-23(15-19)29-21-11-7-17(8-12-21)25(28)18-9-13-22(14-10-18)30-24-6-2-4-20(27)16-24;25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22/h1-16H,26-27H2;1-16H,25-26H2
InChIKeyKIXCAXUUGARRNN-UHFFFAOYSA-N
XLogP10.94
TPSA192.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.95
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone?
The IUPAC name of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone (CID 159147776) is 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone.
What is the SMILES notation for 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone?
The canonical SMILES for 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone is Nc1cccc(Oc2ccc(C(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.
What is the InChIKey of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone?
The InChIKey is KIXCAXUUGARRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3.C24H20N2O4S/c26-19-3-1-5-23(15-19)29-21-11-7-17(8-12-21)25(28)18-9-13-22(14-10-18)30-24-6-2-4-20(27)16-24;25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22/h1-16H,26-27H2;1-16H,25-26H2.
What are the key properties of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone?
3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone has a molecular weight of 828.95 g/mol, XLogP of 10.94, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone is sourced from PubChem (CID 159147776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).