3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid

C19H25N3O7S — CID 51695759

IUPAC3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid
SMILESCc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)CO)/N=N/c2cccc(S(=O)(=O)O)c2)cc1C
InChIInChI=1S/C19H25N3O7S/c1-12-6-7-15(8-13(12)2)22(10-17(24)19(26)18(25)11-23)21-20-14-4-3-5-16(9-14)30(27,28)29/h3-9,17-19,23-26H,10-11H2,1-2H3,(H,27,28,29)/b21-20+/t17-,18+,19+/m0/s1
InChIKeyOOMLWVJCNNEQRU-CMFXCSMKSA-N
MW439.49 g/mol
LogP1.13
Rot. Bonds9

About 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid

3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid (PubChem CID 51695759) has the molecular formula C19H25N3O7S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid
PubChem CID51695759
Molecular FormulaC19H25N3O7S
Molecular Weight439.49 g/mol
Exact Mass439.14
IUPAC Name3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid
SMILESCc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)CO)/N=N/c2cccc(S(=O)(=O)O)c2)cc1C
InChIInChI=1S/C19H25N3O7S/c1-12-6-7-15(8-13(12)2)22(10-17(24)19(26)18(25)11-23)21-20-14-4-3-5-16(9-14)30(27,28)29/h3-9,17-19,23-26H,10-11H2,1-2H3,(H,27,28,29)/b21-20+/t17-,18+,19+/m0/s1
InChIKeyOOMLWVJCNNEQRU-CMFXCSMKSA-N
XLogP1.13
TPSA163.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 3555137
(2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 7353634
(2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol
CID 7111845
3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
CID 101369101
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
3-(1-oxopentan-3-yldiazenyl)benzenesulfonic acid
CID 123328010
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
CID 170841644
CID 170841644

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid (CID 51695759) is 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid is Cc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)CO)/N=N/c2cccc(S(=O)(=O)O)c2)cc1C.
What is the InChIKey of 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid?
The InChIKey is OOMLWVJCNNEQRU-CMFXCSMKSA-N. The full InChI is InChI=1S/C19H25N3O7S/c1-12-6-7-15(8-13(12)2)22(10-17(24)19(26)18(25)11-23)21-20-14-4-3-5-16(9-14)30(27,28)29/h3-9,17-19,23-26H,10-11H2,1-2H3,(H,27,28,29)/b21-20+/t17-,18+,19+/m0/s1.
What are the key properties of 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid?
3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid has a molecular weight of 439.49 g/mol, XLogP of 1.13, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 51695759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).