2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid

C26H22ClN3O6S — CID 136708299

IUPAC2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)c(S(=O)(=O)O)cc3C)c2O)cc1
InChIInChI=1S/C26H22ClN3O6S/c1-3-36-18-10-8-17(9-11-18)28-26(32)20-13-16-6-4-5-7-19(16)24(25(20)31)30-29-22-14-21(27)23(12-15(22)2)37(33,34)35/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyLMWXMHOJZSXTGV-QVIHXGFCSA-N
MW540.00 g/mol
LogP6.82
Rot. Bonds7

About 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid

2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid (PubChem CID 136708299) has the molecular formula C26H22ClN3O6S and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
PubChem CID136708299
Molecular FormulaC26H22ClN3O6S
Molecular Weight540.00 g/mol
Exact Mass539.09
IUPAC Name2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)c(S(=O)(=O)O)cc3C)c2O)cc1
InChIInChI=1S/C26H22ClN3O6S/c1-3-36-18-10-8-17(9-11-18)28-26(32)20-13-16-6-4-5-7-19(16)24(25(20)31)30-29-22-14-21(27)23(12-15(22)2)37(33,34)35/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyLMWXMHOJZSXTGV-QVIHXGFCSA-N
XLogP6.82
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.00
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136707939
2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855244
barium(2+);2-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;2-chloro-5-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonate
CID 136708292
5-chloro-2-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid
CID 136708499
2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136708285
4-chloro-3-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708333
2-chloro-5-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708119
4-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855386
2-chloro-4-ethyl-5-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708113
2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136707873
4-chloro-5-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855292
5-chloro-2-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855284

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid (CID 136708299) is 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid is CCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)c(S(=O)(=O)O)cc3C)c2O)cc1.
What is the InChIKey of 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
The InChIKey is LMWXMHOJZSXTGV-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H22ClN3O6S/c1-3-36-18-10-8-17(9-11-18)28-26(32)20-13-16-6-4-5-7-19(16)24(25(20)31)30-29-22-14-21(27)23(12-15(22)2)37(33,34)35/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+.
What are the key properties of 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid has a molecular weight of 540.00 g/mol, XLogP of 6.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 136708299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).