5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid

C14H12N2O7S — CID 53424613

IUPAC5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid
SMILESNc1cccc(C(=O)Nc2cc(C(=O)O)c(O)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C14H12N2O7S/c15-8-3-1-2-7(4-8)13(18)16-9-5-10(14(19)20)12(17)11(6-9)24(21,22)23/h1-6,17H,15H2,(H,16,18)(H,19,20)(H,21,22,23)
InChIKeyNDDYJERQDBKYAM-UHFFFAOYSA-N
MW352.32 g/mol
LogP1.17
Rot. Bonds4

About 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid

5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid (PubChem CID 53424613) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid.

Molecular Properties

Compound Name5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid
PubChem CID53424613
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid
SMILESNc1cccc(C(=O)Nc2cc(C(=O)O)c(O)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C14H12N2O7S/c15-8-3-1-2-7(4-8)13(18)16-9-5-10(14(19)20)12(17)11(6-9)24(21,22)23/h1-6,17H,15H2,(H,16,18)(H,19,20)(H,21,22,23)
InChIKeyNDDYJERQDBKYAM-UHFFFAOYSA-N
XLogP1.17
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid?
The IUPAC name of 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid (CID 53424613) is 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid.
What is the SMILES notation for 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid?
The canonical SMILES for 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid is Nc1cccc(C(=O)Nc2cc(C(=O)O)c(O)c(S(=O)(=O)O)c2)c1.
What is the InChIKey of 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid?
The InChIKey is NDDYJERQDBKYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c15-8-3-1-2-7(4-8)13(18)16-9-5-10(14(19)20)12(17)11(6-9)24(21,22)23/h1-6,17H,15H2,(H,16,18)(H,19,20)(H,21,22,23).
What are the key properties of 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid?
5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid has a molecular weight of 352.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid is sourced from PubChem (CID 53424613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).