2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid

C20H17N5O9S2 — CID 135430241

IUPAC2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid
SMILESNc1cc(S(=O)(=O)O)cc(NN=C(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c2ccccc2)c1O
InChIInChI=1S/C20H17N5O9S2/c21-15-8-13(36(32,33)34)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-9-12(35(29,30)31)6-7-14(16)20(27)28/h1-10,23,26H,21H2,(H,27,28)(H,29,30,31)(H,32,33,34)/b24-22+,25-19?
InChIKeyCRTKZGVOJRYZAX-ATCXFKFGSA-N
MW535.52 g/mol
LogP2.72
Rot. Bonds7

About 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid

2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid (PubChem CID 135430241) has the molecular formula C20H17N5O9S2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid.

Molecular Properties

Compound Name2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid
PubChem CID135430241
Molecular FormulaC20H17N5O9S2
Molecular Weight535.52 g/mol
Exact Mass535.05
IUPAC Name2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid
SMILESNc1cc(S(=O)(=O)O)cc(NN=C(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c2ccccc2)c1O
InChIInChI=1S/C20H17N5O9S2/c21-15-8-13(36(32,33)34)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-9-12(35(29,30)31)6-7-14(16)20(27)28/h1-10,23,26H,21H2,(H,27,28)(H,29,30,31)(H,32,33,34)/b24-22+,25-19?
InChIKeyCRTKZGVOJRYZAX-ATCXFKFGSA-N
XLogP2.72
TPSA241.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 162394261
CID 162394261
2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid
CID 148964233
2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid
CID 154734692
2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid
CID 135984627
3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
CID 159162967
2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid
CID 158837833
[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)
CID 159638679
2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper
CID 135705167
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
2-[2-[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethylidene]hydrazinyl]-5-sulfobenzoic acid
CID 170840583
4-sulfophthalic acid;trihydrochloride
CID 173375578
3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
CID 161082801

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid?
The IUPAC name of 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid (CID 135430241) is 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid.
What is the SMILES notation for 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid?
The canonical SMILES for 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid is Nc1cc(S(=O)(=O)O)cc(NN=C(/N=N/c2cc(S(=O)(=O)O)ccc2C(=O)O)c2ccccc2)c1O.
What is the InChIKey of 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid?
The InChIKey is CRTKZGVOJRYZAX-ATCXFKFGSA-N. The full InChI is InChI=1S/C20H17N5O9S2/c21-15-8-13(36(32,33)34)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-9-12(35(29,30)31)6-7-14(16)20(27)28/h1-10,23,26H,21H2,(H,27,28)(H,29,30,31)(H,32,33,34)/b24-22+,25-19?.
What are the key properties of 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid?
2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid has a molecular weight of 535.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid is sourced from PubChem (CID 135430241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).