3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid

C23H20N4O5S — CID 57160579

IUPAC3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid
SMILESNC(=O)c1ccc(Nc2ccccc2N)c(Nc2cccc3c(O)cccc23)c1S(=O)(=O)O
InChIInChI=1S/C23H20N4O5S/c24-16-7-1-2-8-18(16)26-19-12-11-15(23(25)29)22(33(30,31)32)21(19)27-17-9-3-6-14-13(17)5-4-10-20(14)28/h1-12,26-28H,24H2,(H2,25,29)(H,30,31,32)
InChIKeyDPMNGFGAGRTHRR-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.96
Rot. Bonds6

About 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid

3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid (PubChem CID 57160579) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid
PubChem CID57160579
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid
SMILESNC(=O)c1ccc(Nc2ccccc2N)c(Nc2cccc3c(O)cccc23)c1S(=O)(=O)O
InChIInChI=1S/C23H20N4O5S/c24-16-7-1-2-8-18(16)26-19-12-11-15(23(25)29)22(33(30,31)32)21(19)27-17-9-3-6-14-13(17)5-4-10-20(14)28/h1-12,26-28H,24H2,(H2,25,29)(H,30,31,32)
InChIKeyDPMNGFGAGRTHRR-UHFFFAOYSA-N
XLogP3.96
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-(naphthalen-1-ylamino)benzamide
CID 115933816
2-[(4-aminobenzoyl)amino]-5-hydroxynaphthalene-1-sulfonic acid
CID 23348095
4-(3-aminoanilino)-3-[(5-hydroxynaphthalen-2-yl)amino]benzene-1,2-disulfonic acid
CID 57228552
3-amino-2-[2-(dimethylamino)anilino]benzamide
CID 106760653
3-amino-2-(2,3-difluoroanilino)benzamide
CID 112578278
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980
2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid
CID 87840534
N'-(5-hydroxynaphthalen-1-yl)-N-(2-hydroxyphenyl)oxamide
CID 108509252
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
[2-(2-aminoanilino)phenyl]-phenylmethanone
CID 134442621
1-[4-(2-aminoanilino)phenyl]ethanone
CID 82287828
2-[(2-aminophenyl)sulfonylamino]benzamide
CID 43576271

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid?
The IUPAC name of 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid (CID 57160579) is 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid?
The canonical SMILES for 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid is NC(=O)c1ccc(Nc2ccccc2N)c(Nc2cccc3c(O)cccc23)c1S(=O)(=O)O.
What is the InChIKey of 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid?
The InChIKey is DPMNGFGAGRTHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c24-16-7-1-2-8-18(16)26-19-12-11-15(23(25)29)22(33(30,31)32)21(19)27-17-9-3-6-14-13(17)5-4-10-20(14)28/h1-12,26-28H,24H2,(H2,25,29)(H,30,31,32).
What are the key properties of 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid?
3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid has a molecular weight of 464.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoanilino)-6-carbamoyl-2-[(5-hydroxynaphthalen-1-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 57160579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).