6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid

C20H20N2O8S2 — CID 126503733

IUPAC6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C20H20N2O8S2/c21-15-4-2-13(3-5-15)20(23)22-16-6-7-18-14(10-16)11-17(12-19(18)32(27,28)29)30-8-1-9-31(24,25)26/h2-7,10-12H,1,8-9,21H2,(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyWACYKVHTIUTKJC-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.58
Rot. Bonds8

About 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid

6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid (PubChem CID 126503733) has the molecular formula C20H20N2O8S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
PubChem CID126503733
Molecular FormulaC20H20N2O8S2
Molecular Weight480.52 g/mol
Exact Mass480.07
IUPAC Name6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
SMILESNc1ccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C20H20N2O8S2/c21-15-4-2-13(3-5-15)20(23)22-16-6-7-18-14(10-16)11-17(12-19(18)32(27,28)29)30-8-1-9-31(24,25)26/h2-7,10-12H,1,8-9,21H2,(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyWACYKVHTIUTKJC-UHFFFAOYSA-N
XLogP2.58
TPSA173.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-aminobenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 126503731
7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 126503738
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[3-methyl-4-[[4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194789
7-[[4-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoyl]amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 144937665
3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194763
3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid
CID 130264024
3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 130236144
2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid
CID 11257609
7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200938
8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 140963128
6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid
CID 138658139
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
The IUPAC name of 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid (CID 126503733) is 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
The canonical SMILES for 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid is Nc1ccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)cc3c2)cc1.
What is the InChIKey of 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
The InChIKey is WACYKVHTIUTKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S2/c21-15-4-2-13(3-5-15)20(23)22-16-6-7-18-14(10-16)11-17(12-19(18)32(27,28)29)30-8-1-9-31(24,25)26/h2-7,10-12H,1,8-9,21H2,(H,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid has a molecular weight of 480.52 g/mol, XLogP of 2.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 126503733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).