1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid

C23H20N2O3S — CID 175269203

IUPAC1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid
SMILESCc1ccc(Nc2c(S(=O)(=O)O)ccc3ccccc23)cc1Nc1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-16-11-13-19(15-21(16)24-18-8-3-2-4-9-18)25-23-20-10-6-5-7-17(20)12-14-22(23)29(26,27)28/h2-15,24-25H,1H3,(H,26,27,28)
InChIKeyUMRAIHKUTJOEJU-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.88
Rot. Bonds5

About 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid

1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid (PubChem CID 175269203) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid
PubChem CID175269203
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid
SMILESCc1ccc(Nc2c(S(=O)(=O)O)ccc3ccccc23)cc1Nc1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-16-11-13-19(15-21(16)24-18-8-3-2-4-9-18)25-23-20-10-6-5-7-17(20)12-14-22(23)29(26,27)28/h2-15,24-25H,1H3,(H,26,27,28)
InChIKeyUMRAIHKUTJOEJU-UHFFFAOYSA-N
XLogP5.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-anilinonaphthalene-2-sulfonic acid
CID 14694055
1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid
CID 87973150
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
1-[(2-amino-4-hydroxyphenyl)sulfonylamino]naphthalene-2-sulfonic acid
CID 88674166
N-phenylphenanthren-2-amine
CID 23175030
4-(2-methylanilino)benzenesulfonic acid
CID 53426443
1-(1-anilinonaphthalen-2-yl)ethanone
CID 12580778
2,3-dianilinonaphthalene-1-sulfonate
CID 22506510
acetic acid;naphthalene-1,2-disulfonic acid
CID 162339249
1-methylnaphthalene-2-sulfonic acid;2-methylpropane
CID 143894377
magnesium 8-anilinonaphthalene-1-sulfonic acid
CID 23615490
4-(4-methylanilino)quinoline-3-sulfonic acid
CID 15306585

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid?
The IUPAC name of 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid (CID 175269203) is 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid?
The canonical SMILES for 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid is Cc1ccc(Nc2c(S(=O)(=O)O)ccc3ccccc23)cc1Nc1ccccc1.
What is the InChIKey of 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid?
The InChIKey is UMRAIHKUTJOEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-16-11-13-19(15-21(16)24-18-8-3-2-4-9-18)25-23-20-10-6-5-7-17(20)12-14-22(23)29(26,27)28/h2-15,24-25H,1H3,(H,26,27,28).
What are the key properties of 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid?
1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid has a molecular weight of 404.49 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilino-4-methylanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 175269203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).