6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid

C18H16N2O5S — CID 57134662

IUPAC6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)c(N)c1
InChIInChI=1S/C18H16N2O5S/c1-10-2-5-14(16(19)6-10)18(22)20-12-4-3-11-7-13(26(23,24)25)9-17(21)15(11)8-12/h2-9,21H,19H2,1H3,(H,20,22)(H,23,24,25)
InChIKeyXBCGXLIDYQJTFT-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.94
Rot. Bonds3

About 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid

6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 57134662) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID57134662
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)c(N)c1
InChIInChI=1S/C18H16N2O5S/c1-10-2-5-14(16(19)6-10)18(22)20-12-4-3-11-7-13(26(23,24)25)9-17(21)15(11)8-12/h2-9,21H,19H2,1H3,(H,20,22)(H,23,24,25)
InChIKeyXBCGXLIDYQJTFT-UHFFFAOYSA-N
XLogP2.94
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.94
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

5-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57187345
8-[(2-amino-4-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57317566
7-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57107553
6-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57028564
7-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-1-sulfonic acid
CID 57297081
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 88729795
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
CID 23367264
8-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57243099
6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 18431383
1-hydroxy-6-[(4-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57212440

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 57134662) is 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid is Cc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)c(N)c1.
What is the InChIKey of 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is XBCGXLIDYQJTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-10-2-5-14(16(19)6-10)18(22)20-12-4-3-11-7-13(26(23,24)25)9-17(21)15(11)8-12/h2-9,21H,19H2,1H3,(H,20,22)(H,23,24,25).
What are the key properties of 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 372.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 57134662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).