3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate

C24H23N3O3S — CID 175507273

IUPAC3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate
SMILESNc1ccc(-c2cccc(N)c2)cc1.Nc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C12H12N2.C12H11NO3S/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10;13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-8H,13-14H2;1-9H,13H2
InChIKeyYZWBNUONSRNBLD-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.55
Rot. Bonds4

About 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate

3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate (PubChem CID 175507273) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate.

Molecular Properties

Compound Name3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate
PubChem CID175507273
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate
SMILESNc1ccc(-c2cccc(N)c2)cc1.Nc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C12H12N2.C12H11NO3S/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10;13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-8H,13-14H2;1-9H,13H2
InChIKeyYZWBNUONSRNBLD-UHFFFAOYSA-N
XLogP4.55
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate
CID 175468408
3-[4-[4-(3-aminophenyl)phenyl]sulfonylphenyl]aniline
CID 22394972
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl
CID 160996826
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate
CID 2749007
boric acid;3-phenylaniline
CID 175929728
[4-(3-aminophenyl)phenyl] acetate
CID 68785053
4-[3-(4-aminophenyl)peroxyphenyl]aniline
CID 89414518
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate?
The IUPAC name of 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate (CID 175507273) is 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate.
What is the SMILES notation for 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate?
The canonical SMILES for 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate is Nc1ccc(-c2cccc(N)c2)cc1.Nc1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate?
The InChIKey is YZWBNUONSRNBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C12H11NO3S/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10;13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-8H,13-14H2;1-9H,13H2.
What are the key properties of 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate?
3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate has a molecular weight of 433.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate is sourced from PubChem (CID 175507273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).