8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid

C18H16N2O4S — CID 118717106

IUPAC8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
SMILESCc1ccc(C(=O)Nc2cccc3cccc(S(=O)(=O)O)c23)cc1N
InChIInChI=1S/C18H16N2O4S/c1-11-8-9-13(10-14(11)19)18(21)20-15-6-2-4-12-5-3-7-16(17(12)15)25(22,23)24/h2-10H,19H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyGNDGPCVAZDYDOA-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.23
Rot. Bonds3

About 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid

8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid (PubChem CID 118717106) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
PubChem CID118717106
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
SMILESCc1ccc(C(=O)Nc2cccc3cccc(S(=O)(=O)O)c23)cc1N
InChIInChI=1S/C18H16N2O4S/c1-11-8-9-13(10-14(11)19)18(21)20-15-6-2-4-12-5-3-7-16(17(12)15)25(22,23)24/h2-10H,19H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyGNDGPCVAZDYDOA-UHFFFAOYSA-N
XLogP3.23
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
CID 129275749
3-[(3-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348115
5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid
CID 23348164
sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305
8-[(3-aminobenzoyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 23348122
8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid
CID 10170199
4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
CID 21491240
N-(2-acetylphenyl)-3-amino-4-methylbenzamide
CID 110488218
2-[(3-amino-4-methylbenzoyl)amino]-6-chlorobenzoic acid
CID 63723613
3-amino-N-(2-hydroxy-5-methylphenyl)-4-methylbenzamide
CID 29262487
7-[(2-amino-5-methylbenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 57256664
3-amino-N-(2-bromo-5-methylphenyl)-4-methylbenzamide
CID 82761463

Frequently Asked Questions

What is the IUPAC name of 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid (CID 118717106) is 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid is Cc1ccc(C(=O)Nc2cccc3cccc(S(=O)(=O)O)c23)cc1N.
What is the InChIKey of 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid?
The InChIKey is GNDGPCVAZDYDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-8-9-13(10-14(11)19)18(21)20-15-6-2-4-12-5-3-7-16(17(12)15)25(22,23)24/h2-10H,19H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid?
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid has a molecular weight of 356.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 118717106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).