2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate

C20H19N3O9S2 — CID 3022856

IUPAC2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate
SMILESCC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3O)c12
InChIInChI=1S/C20H19N3O9S2/c1-12(24)21-15-4-2-3-13-5-7-18(26)20(19(13)15)23-22-16-11-14(6-8-17(16)25)33(27,28)10-9-32-34(29,30)31/h2-8,11,25-26H,9-10H2,1H3,(H,21,24)(H,29,30,31)/b23-22+
InChIKeyNCJCKBIBRFVUKV-GHVJWSGMSA-N
MW509.52 g/mol
LogP3.22
Rot. Bonds8

About 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate

2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate (PubChem CID 3022856) has the molecular formula C20H19N3O9S2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate
PubChem CID3022856
Molecular FormulaC20H19N3O9S2
Molecular Weight509.52 g/mol
Exact Mass509.06
IUPAC Name2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate
SMILESCC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3O)c12
InChIInChI=1S/C20H19N3O9S2/c1-12(24)21-15-4-2-3-13-5-7-18(26)20(19(13)15)23-22-16-11-14(6-8-17(16)25)33(27,28)10-9-32-34(29,30)31/h2-8,11,25-26H,9-10H2,1H3,(H,21,24)(H,29,30,31)/b23-22+
InChIKeyNCJCKBIBRFVUKV-GHVJWSGMSA-N
XLogP3.22
TPSA192.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

chromium;hydron;bis(methyl N-[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl]carbamate)
CID 163360241
4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165340812
4-[[3-acetamido-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009121
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136607968
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]acetamide
CID 156599340
copper;4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid
CID 160789368
[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate
CID 3022818
sodium;cobalt;bis(1-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]naphthalen-2-ol)
CID 170839898
7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
CID 136613962
5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 159320309
trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 170841050

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate (CID 3022856) is 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate is CC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3O)c12.
What is the InChIKey of 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is NCJCKBIBRFVUKV-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H19N3O9S2/c1-12(24)21-15-4-2-3-13-5-7-18(26)20(19(13)15)23-22-16-11-14(6-8-17(16)25)33(27,28)10-9-32-34(29,30)31/h2-8,11,25-26H,9-10H2,1H3,(H,21,24)(H,29,30,31)/b23-22+.
What are the key properties of 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate?
2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 509.52 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 3022856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).