4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid

C17H14N2O8S2 — CID 3018000

IUPAC4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESNc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c1
InChIInChI=1S/C17H14N2O8S2/c18-10-3-1-2-9(6-10)17(21)19-13-4-5-15(29(25,26)27)12-7-11(28(22,23)24)8-14(20)16(12)13/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)
InChIKeyGXAGGOUUTLWTGU-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.87
Rot. Bonds4

About 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid

4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 3018000) has the molecular formula C17H14N2O8S2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
PubChem CID3018000
Molecular FormulaC17H14N2O8S2
Molecular Weight438.44 g/mol
Exact Mass438.02
IUPAC Name4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESNc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c1
InChIInChI=1S/C17H14N2O8S2/c18-10-3-1-2-9(6-10)17(21)19-13-4-5-15(29(25,26)27)12-7-11(28(22,23)24)8-14(20)16(12)13/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27)
InChIKeyGXAGGOUUTLWTGU-UHFFFAOYSA-N
XLogP1.87
TPSA184.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[(3-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348123
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 88695738
8-[(3-aminobenzoyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 23348122
4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid
CID 23348088
trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441698
1-[(3-aminobenzoyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
CID 23348086
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
8-amino-3-methylnaphthalen-1-ol;5-hydroxy-7-methyl-4-[(4-methylbenzoyl)amino]naphthalene-1-sulfonic acid;5-hydroxy-7-methyl-4-[(4-methylbenzoyl)amino]naphthalene-2-sulfonic acid
CID 54021393
CID 173448929
CID 173448929

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid?
The IUPAC name of 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid (CID 3018000) is 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid is Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c1.
What is the InChIKey of 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid?
The InChIKey is GXAGGOUUTLWTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O8S2/c18-10-3-1-2-9(6-10)17(21)19-13-4-5-15(29(25,26)27)12-7-11(28(22,23)24)8-14(20)16(12)13/h1-8,20H,18H2,(H,19,21)(H,22,23,24)(H,25,26,27).
What are the key properties of 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid?
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid has a molecular weight of 438.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 3018000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).