1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid

C24H22N4O5S — CID 57040803

IUPAC1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid
SMILESNc1ccccc1NC(Nc1ccc2c(O)cccc2c1)(C(=O)Nc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C24H22N4O5S/c25-20-10-4-5-11-21(20)28-24(34(31,32)33,23(30)26-17-8-2-1-3-9-17)27-18-13-14-19-16(15-18)7-6-12-22(19)29/h1-15,27-29H,25H2,(H,26,30)(H,31,32,33)
InChIKeyXOQPHBKKTUXWDM-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.83
Rot. Bonds7

About 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid

1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid (PubChem CID 57040803) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid
PubChem CID57040803
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid
SMILESNc1ccccc1NC(Nc1ccc2c(O)cccc2c1)(C(=O)Nc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C24H22N4O5S/c25-20-10-4-5-11-21(20)28-24(34(31,32)33,23(30)26-17-8-2-1-3-9-17)27-18-13-14-19-16(15-18)7-6-12-22(19)29/h1-15,27-29H,25H2,(H,26,30)(H,31,32,33)
InChIKeyXOQPHBKKTUXWDM-UHFFFAOYSA-N
XLogP3.83
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(5-hydroxynaphthalen-2-yl)amino]methanesulfonic acid
CID 141075800
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid
CID 57228552
N-(5-hydroxynaphthalen-2-yl)propanamide
CID 137348573
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675
2-amino-N-anthracen-1-ylbenzamide
CID 175805968
N-(4-anilinophenyl)-N'-(5-hydroxynaphthalen-1-yl)oxamide
CID 108509324
6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid
CID 154164204
5-aminonaphthalene-2-sulfonate
CID 6994087
methanesulfonic acid;phenanthren-1-ol
CID 175029052
N-anthracen-1-yl-2,2-dimethylpropanamide
CID 54051117
magnesium;5-aminonaphthalene-2-sulfonic acid;hydride
CID 175063134

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid?
The IUPAC name of 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid (CID 57040803) is 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid?
The canonical SMILES for 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid is Nc1ccccc1NC(Nc1ccc2c(O)cccc2c1)(C(=O)Nc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid?
The InChIKey is XOQPHBKKTUXWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c25-20-10-4-5-11-21(20)28-24(34(31,32)33,23(30)26-17-8-2-1-3-9-17)27-18-13-14-19-16(15-18)7-6-12-22(19)29/h1-15,27-29H,25H2,(H,26,30)(H,31,32,33).
What are the key properties of 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid?
1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid has a molecular weight of 478.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoanilino)-2-anilino-1-[(5-hydroxynaphthalen-2-yl)amino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 57040803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).