[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate

C19H17N3O6S — CID 3022818

IUPAC[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2ccc(O)c(/N=N/c3cc(S(C)(=O)=O)ccc3O)c12
InChIInChI=1S/C19H17N3O6S/c1-20-19(25)28-16-5-3-4-11-6-8-15(24)18(17(11)16)22-21-13-10-12(29(2,26)27)7-9-14(13)23/h3-10,23-24H,1-2H3,(H,20,25)/b22-21+
InChIKeyCNJZRBJYXRCKIM-QURGRASLSA-N
MW415.43 g/mol
LogP3.79
Rot. Bonds4

About [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate

[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate (PubChem CID 3022818) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate.

Molecular Properties

Compound Name[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate
PubChem CID3022818
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc2ccc(O)c(/N=N/c3cc(S(C)(=O)=O)ccc3O)c12
InChIInChI=1S/C19H17N3O6S/c1-20-19(25)28-16-5-3-4-11-6-8-15(24)18(17(11)16)22-21-13-10-12(29(2,26)27)7-9-14(13)23/h3-10,23-24H,1-2H3,(H,20,25)/b22-21+
InChIKeyCNJZRBJYXRCKIM-QURGRASLSA-N
XLogP3.79
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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
2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate
CID 3022856
sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate
CID 170840375
sodium;cobalt;bis(1-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]naphthalen-2-ol)
CID 170839898
sodium;bis(N-[8-[(4-chloro-2-hydroxy-5-methoxyphenyl)diazenyl]-7-hydroxynaphthalen-1-yl]methanesulfonamide);chromium
CID 163360365
6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
CID 143879514
4-methylsulfonyl-2-[[2-[(2-nitrophenyl)diazenyl]phenyl]diazenyl]phenol
CID 141193213
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
sodium;chromium;4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonamide;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]methanesulfonamide
CID 170840846
naphthalen-1-yl N-methylcarbamate
CID 23447097
2,4-diamino-3-[(2-benzylphenyl)diazenyl]-5-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]benzenesulfonic acid
CID 136954758
azanium;bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-methylpyrazol-5-ol);chromium
CID 137314742

Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate?
The IUPAC name of [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate (CID 3022818) is [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate.
What is the SMILES notation for [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate?
The canonical SMILES for [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate is CNC(=O)Oc1cccc2ccc(O)c(/N=N/c3cc(S(C)(=O)=O)ccc3O)c12.
What is the InChIKey of [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate?
The InChIKey is CNJZRBJYXRCKIM-QURGRASLSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-20-19(25)28-16-5-3-4-11-6-8-15(24)18(17(11)16)22-21-13-10-12(29(2,26)27)7-9-14(13)23/h3-10,23-24H,1-2H3,(H,20,25)/b22-21+.
What are the key properties of [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate?
[7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate has a molecular weight of 415.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-8-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalen-1-yl] N-methylcarbamate is sourced from PubChem (CID 3022818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).