[3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone

C26H20N2O2S2 — CID 46862067

IUPAC[3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone
SMILESNc1cc(C(=O)c2ccccc2)ccc1SSc1ccc(C(=O)c2ccccc2)cc1N
InChIInChI=1S/C26H20N2O2S2/c27-21-15-19(25(29)17-7-3-1-4-8-17)11-13-23(21)31-32-24-14-12-20(16-22(24)28)26(30)18-9-5-2-6-10-18/h1-16H,27-28H2
InChIKeyLVVVQRNLFBCZQP-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.11
Rot. Bonds7

About [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone

[3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone (PubChem CID 46862067) has the molecular formula C26H20N2O2S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone
PubChem CID46862067
Molecular FormulaC26H20N2O2S2
Molecular Weight456.59 g/mol
Exact Mass456.10
IUPAC Name[3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone
SMILESNc1cc(C(=O)c2ccccc2)ccc1SSc1ccc(C(=O)c2ccccc2)cc1N
InChIInChI=1S/C26H20N2O2S2/c27-21-15-19(25(29)17-7-3-1-4-8-17)11-13-23(21)31-32-24-14-12-20(16-22(24)28)26(30)18-9-5-2-6-10-18/h1-16H,27-28H2
InChIKeyLVVVQRNLFBCZQP-UHFFFAOYSA-N
XLogP6.11
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-fluorophenyl)-phenylmethanone
CID 18962631
[3-amino-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 10849266
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
(4-aminophenyl)-phenylmethanone
CID 14346
2-amino-5-benzoylbenzaldehyde
CID 58625138
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
[3-(4-phenylbenzoyl)phenyl]-(4-phenylphenyl)methanone
CID 19009361
(3-aminophenyl)-phenylmethanone
CID 17817
diphenylmethanone
CID 3102
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
(2-amino-4-benzoylphenyl) 3-amino-4-hydroxybenzoate
CID 57166754

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone?
The IUPAC name of [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone (CID 46862067) is [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone?
The canonical SMILES for [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone is Nc1cc(C(=O)c2ccccc2)ccc1SSc1ccc(C(=O)c2ccccc2)cc1N.
What is the InChIKey of [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone?
The InChIKey is LVVVQRNLFBCZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S2/c27-21-15-19(25(29)17-7-3-1-4-8-17)11-13-23(21)31-32-24-14-12-20(16-22(24)28)26(30)18-9-5-2-6-10-18/h1-16H,27-28H2.
What are the key properties of [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone?
[3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone has a molecular weight of 456.59 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone is sourced from PubChem (CID 46862067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).