3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline

C49H40N4O4S — CID 162169591

IUPAC3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline
SMILESNc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C25H20N2.C24H20N2O4S/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;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
InChIKeyZNPIJUNUDQRMKB-UHFFFAOYSA-N
MW780.95 g/mol
LogP10.48
Rot. Bonds8

About 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline

3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline (PubChem CID 162169591) has the molecular formula C49H40N4O4S and a molecular weight of 780.95 g/mol. Its IUPAC name is 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline.

Molecular Properties

Compound Name3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline
PubChem CID162169591
Molecular FormulaC49H40N4O4S
Molecular Weight780.95 g/mol
Exact Mass780.28
IUPAC Name3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline
SMILESNc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C25H20N2.C24H20N2O4S/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;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
InChIKeyZNPIJUNUDQRMKB-UHFFFAOYSA-N
XLogP10.48
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333
9,9-bis[4-(benzenesulfonyl)phenyl]fluorene
CID 122401705
9,9-bis[3-(4-aminophenoxy)phenyl]fluorene-2,7-diamine
CID 18003176
9-(4-tert-butylphenyl)-9-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 152900210
4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene
CID 158973912
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
[3-[4-[9-[4-[3-(aminomethoxy)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenoxy]methanamine
CID 139970952
4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl
CID 160996826
9,9-bis(4-methylphenyl)fluorene;methane;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 162192450
3-(4-aminobenzoyl)oxypropyl 4-aminobenzoate;[3-(aminomethyl)cyclohexyl]methanamine;[4-(aminomethyl)phenyl]methanamine;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline;3-[(3-aminophenyl)methyl]aniline;4-(4-aminophenyl)sulfonylaniline;benzene-1,3-diamine;N,N'-diethylpropane-1,3-diamine;heptane-1,7-diamine
CID 160734151
methane;[4-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 160735340
[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;[3-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]benzoyl]phenyl]-[4-[4-[9-(4-methylphenyl)fluoren-9-yl]phenoxy]phenyl]methanone
CID 158080049

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline?
The IUPAC name of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline (CID 162169591) is 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline.
What is the SMILES notation for 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline?
The canonical SMILES for 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline is Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1.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;4-[9-(4-aminophenyl)fluoren-9-yl]aniline?
The InChIKey is ZNPIJUNUDQRMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2.C24H20N2O4S/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;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;4-[9-(4-aminophenyl)fluoren-9-yl]aniline?
3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline has a molecular weight of 780.95 g/mol, XLogP of 10.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline is sourced from PubChem (CID 162169591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).