5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid

C18H16N2O5S — CID 23348164

IUPAC5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid
SMILESCc1ccc(C(=O)Nc2c(O)ccc3c(S(=O)(=O)O)cccc23)cc1N
InChIInChI=1S/C18H16N2O5S/c1-10-5-6-11(9-14(10)19)18(22)20-17-13-3-2-4-16(26(23,24)25)12(13)7-8-15(17)21/h2-9,21H,19H2,1H3,(H,20,22)(H,23,24,25)
InChIKeyBLGDHZLYJWXEDQ-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.94
Rot. Bonds3

About 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid

5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid (PubChem CID 23348164) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid
PubChem CID23348164
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid
SMILESCc1ccc(C(=O)Nc2c(O)ccc3c(S(=O)(=O)O)cccc23)cc1N
InChIInChI=1S/C18H16N2O5S/c1-10-5-6-11(9-14(10)19)18(22)20-17-13-3-2-4-16(26(23,24)25)12(13)7-8-15(17)21/h2-9,21H,19H2,1H3,(H,20,22)(H,23,24,25)
InChIKeyBLGDHZLYJWXEDQ-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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-2-sulfonic acid
CID 23348120
3-[(3-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348115
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
3-hydroxy-4-[[4-[[2-[4-[(2-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689807
8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 54450902
3-amino-N-(2-hydroxy-5-methylphenyl)-4-methylbenzamide
CID 29262487
sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305
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
4-hydroxy-1-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348294
3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21053518
2-methylaniline;naphthalene-1-sulfonic acid
CID 87775732
4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
CID 21491240

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid (CID 23348164) is 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid is Cc1ccc(C(=O)Nc2c(O)ccc3c(S(=O)(=O)O)cccc23)cc1N.
What is the InChIKey of 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is BLGDHZLYJWXEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-10-5-6-11(9-14(10)19)18(22)20-17-13-3-2-4-16(26(23,24)25)12(13)7-8-15(17)21/h2-9,21H,19H2,1H3,(H,20,22)(H,23,24,25).
What are the key properties of 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid?
5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-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 5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 23348164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).