2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid

C14H15N3O7S2 — CID 21285176

IUPAC2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid
SMILESNc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)c(S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C14H15N3O7S2/c15-8-1-4-11(13(5-8)25(20,21)7-14(18)19)17-9-2-3-10(16)12(6-9)26(22,23)24/h1-6,17H,7,15-16H2,(H,18,19)(H,22,23,24)
InChIKeyXLUWDESLCYEADI-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.70
Rot. Bonds6

About 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid

2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid (PubChem CID 21285176) has the molecular formula C14H15N3O7S2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid
PubChem CID21285176
Molecular FormulaC14H15N3O7S2
Molecular Weight401.42 g/mol
Exact Mass401.04
IUPAC Name2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid
SMILESNc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)c(S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C14H15N3O7S2/c15-8-1-4-11(13(5-8)25(20,21)7-14(18)19)17-9-2-3-10(16)12(6-9)26(22,23)24/h1-6,17H,7,15-16H2,(H,18,19)(H,22,23,24)
InChIKeyXLUWDESLCYEADI-UHFFFAOYSA-N
XLogP0.70
TPSA189.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

2-amino-5-(hydroxyamino)benzenesulfonic acid
CID 89039336
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 19868161
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596
2-amino-5-(4-nitroanilino)benzenesulfonic acid
CID 5483440
4,5-diamino-2-anilinobenzenesulfonic acid
CID 151889508
2-amino-5-(triazin-4-ylamino)benzenesulfonic acid
CID 88784839
5-amino-2-benzamidobenzenesulfonic acid
CID 19865734
5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153
5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid
CID 18343804
5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide
CID 104775562
5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
CID 118861935

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid?
The IUPAC name of 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid (CID 21285176) is 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid is Nc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)c(S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid?
The InChIKey is XLUWDESLCYEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O7S2/c15-8-1-4-11(13(5-8)25(20,21)7-14(18)19)17-9-2-3-10(16)12(6-9)26(22,23)24/h1-6,17H,7,15-16H2,(H,18,19)(H,22,23,24).
What are the key properties of 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid?
2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid has a molecular weight of 401.42 g/mol, XLogP of 0.70, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid is sourced from PubChem (CID 21285176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).