4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid

C17H14N2O5S — CID 23348060

IUPAC4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)cc1
InChIInChI=1S/C17H14N2O5S/c18-11-6-4-10(5-7-11)17(21)19-13-8-9-15(25(22,23)24)16-12(13)2-1-3-14(16)20/h1-9,20H,18H2,(H,19,21)(H,22,23,24)
InChIKeyZGXSHWREQDFUGK-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.63
Rot. Bonds3

About 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid

4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid (PubChem CID 23348060) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
PubChem CID23348060
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)cc1
InChIInChI=1S/C17H14N2O5S/c18-11-6-4-10(5-7-11)17(21)19-13-8-9-15(25(22,23)24)16-12(13)2-1-3-14(16)20/h1-9,20H,18H2,(H,19,21)(H,22,23,24)
InChIKeyZGXSHWREQDFUGK-UHFFFAOYSA-N
XLogP2.63
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminobenzoyl)amino]-5-hydroxynaphthalene-1-sulfonic acid
CID 23348095
8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 54450902
4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312722
8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
CID 129275749
5-amino-2-benzamidobenzenesulfonic acid
CID 19865734
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689451
8-hydroxy-7-[[4-[[2-[4-[(1-hydroxy-8-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312807
4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-3-hydroxyphenyl]-2-hydroxyphenyl]benzamide
CID 18986447
1-[(3-aminobenzoyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
CID 23348086
4-amino-N-(4,5-diamino-2-hydroxyphenyl)benzamide
CID 134359397
7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312780

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid (CID 23348060) is 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid is Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)cc1.
What is the InChIKey of 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is ZGXSHWREQDFUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c18-11-6-4-10(5-7-11)17(21)19-13-8-9-15(25(22,23)24)16-12(13)2-1-3-14(16)20/h1-9,20H,18H2,(H,19,21)(H,22,23,24).
What are the key properties of 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid?
4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 358.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 23348060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).