8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid

C30H23N3O5S — CID 129275749

IUPAC8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc1
InChIInChI=1S/C30H23N3O5S/c31-24-15-11-23(12-16-24)29(34)32-25-17-13-20(14-18-25)19-7-9-22(10-8-19)30(35)33-26-5-1-3-21-4-2-6-27(28(21)26)39(36,37)38/h1-18H,31H2,(H,32,34)(H,33,35)(H,36,37,38)
InChIKeyVDYBAGIVJNSWIL-UHFFFAOYSA-N
MW537.60 g/mol
LogP5.84
Rot. Bonds6

About 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid

8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid (PubChem CID 129275749) has the molecular formula C30H23N3O5S and a molecular weight of 537.60 g/mol. Its IUPAC name is 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
PubChem CID129275749
Molecular FormulaC30H23N3O5S
Molecular Weight537.60 g/mol
Exact Mass537.14
IUPAC Name8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc1
InChIInChI=1S/C30H23N3O5S/c31-24-15-11-23(12-16-24)29(34)32-25-17-13-20(14-18-25)19-7-9-22(10-8-19)30(35)33-26-5-1-3-21-4-2-6-27(28(21)26)39(36,37)38/h1-18H,31H2,(H,32,34)(H,33,35)(H,36,37,38)
InChIKeyVDYBAGIVJNSWIL-UHFFFAOYSA-N
XLogP5.84
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.84
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

8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
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-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 23348060
4-[4-[(4-aminobenzoyl)amino]phenyl]-N-(8-methylnaphthalen-1-yl)benzamide;methyl 4-[[4-[4-[(8-methylnaphthalen-1-yl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate;N-(8-methylnaphthalen-1-yl)-4-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide;4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid;4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
CID 162260712
4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 170524161
8-[(3-aminobenzoyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 23348122
4-amino-N-[4-[3-amino-5-[4-[(4-aminobenzoyl)amino]phenyl]phenyl]phenyl]benzamide
CID 150367219
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-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid
CID 168524341
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
1-N,3-N-bis[4-(4-aminophenyl)phenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 139769454
4-amino-N-[4-[[4-[(4-aminobenzoyl)amino]phenyl]diazenyl]phenyl]benzamide
CID 134597340

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid (CID 129275749) is 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid is Nc1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc1.
What is the InChIKey of 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid?
The InChIKey is VDYBAGIVJNSWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5S/c31-24-15-11-23(12-16-24)29(34)32-25-17-13-20(14-18-25)19-7-9-22(10-8-19)30(35)33-26-5-1-3-21-4-2-6-27(28(21)26)39(36,37)38/h1-18H,31H2,(H,32,34)(H,33,35)(H,36,37,38).
What are the key properties of 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid?
8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 537.60 g/mol, XLogP of 5.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 129275749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).