4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid

C33H30N2O6S — CID 146021321

IUPAC4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(N(c3ccc(OC)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C33H30N2O6S/c1-39-30-16-8-26(9-17-30)34(27-10-18-31(40-2)19-11-27)24-4-6-25(7-5-24)35(28-12-20-32(41-3)21-13-28)29-14-22-33(23-15-29)42(36,37)38/h4-23H,1-3H3,(H,36,37,38)
InChIKeyNZGSFFWYGIMNBB-UHFFFAOYSA-N
MW582.68 g/mol
LogP7.90
Rot. Bonds10

About 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid

4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid (PubChem CID 146021321) has the molecular formula C33H30N2O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
PubChem CID146021321
Molecular FormulaC33H30N2O6S
Molecular Weight582.68 g/mol
Exact Mass582.18
IUPAC Name4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(N(c3ccc(OC)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C33H30N2O6S/c1-39-30-16-8-26(9-17-30)34(27-10-18-31(40-2)19-11-27)24-4-6-25(7-5-24)35(28-12-20-32(41-3)21-13-28)29-14-22-33(23-15-29)42(36,37)38/h4-23H,1-3H3,(H,36,37,38)
InChIKeyNZGSFFWYGIMNBB-UHFFFAOYSA-N
XLogP7.90
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid
CID 59222690
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid
CID 168726206
hydroxy-(4-methoxyphenyl)-oxo-sulfanylidene-lambda6-sulfane
CID 6912594
4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
4-ethoxybenzenesulfonic acid
CID 7013020
trihydroxy-(4-methoxyphenyl)-λ4-sulfane
CID 91517982
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
4-[bis(methoxymethyl)amino]benzenesulfonic acid
CID 58852447
N,N'-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]oxamide
CID 134218618

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid?
The IUPAC name of 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid (CID 146021321) is 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid?
The canonical SMILES for 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc(N(c3ccc(OC)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid?
The InChIKey is NZGSFFWYGIMNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6S/c1-39-30-16-8-26(9-17-30)34(27-10-18-31(40-2)19-11-27)24-4-6-25(7-5-24)35(28-12-20-32(41-3)21-13-28)29-14-22-33(23-15-29)42(36,37)38/h4-23H,1-3H3,(H,36,37,38).
What are the key properties of 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid?
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid has a molecular weight of 582.68 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid is sourced from PubChem (CID 146021321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).