2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid

C26H22ClN3O6S — CID 136708125

IUPAC2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
SMILESCCc1cc(/N=N/c2c(O)c(C(=O)Nc3ccc(OC)cc3)cc3ccccc23)cc(Cl)c1S(=O)(=O)O
InChIInChI=1S/C26H22ClN3O6S/c1-3-15-12-18(14-22(27)25(15)37(33,34)35)29-30-23-20-7-5-4-6-16(20)13-21(24(23)31)26(32)28-17-8-10-19(36-2)11-9-17/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyPXWYJOOEQXEZLE-QVIHXGFCSA-N
MW540.00 g/mol
LogP6.68
Rot. Bonds7

About 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid

2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid (PubChem CID 136708125) has the molecular formula C26H22ClN3O6S and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
PubChem CID136708125
Molecular FormulaC26H22ClN3O6S
Molecular Weight540.00 g/mol
Exact Mass539.09
IUPAC Name2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
SMILESCCc1cc(/N=N/c2c(O)c(C(=O)Nc3ccc(OC)cc3)cc3ccccc23)cc(Cl)c1S(=O)(=O)O
InChIInChI=1S/C26H22ClN3O6S/c1-3-15-12-18(14-22(27)25(15)37(33,34)35)29-30-23-20-7-5-4-6-16(20)13-21(24(23)31)26(32)28-17-8-10-19(36-2)11-9-17/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyPXWYJOOEQXEZLE-QVIHXGFCSA-N
XLogP6.68
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 ≤ 56.68
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

calcium;2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;2-chloro-6-ethyl-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate
CID 136708684
2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136856333
2-chloro-4-ethyl-5-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708113
2-chloro-5-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708119
2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136707935
2-chloro-4-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136856303
6-chloro-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707947
3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708071
2-chloro-5-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856144
calcium;3-chloro-6-ethyl-2-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;3-chloro-6-ethyl-2-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate
CID 136708695
6-chloro-2-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856061
3-chloro-5-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856035

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid (CID 136708125) is 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid is CCc1cc(/N=N/c2c(O)c(C(=O)Nc3ccc(OC)cc3)cc3ccccc23)cc(Cl)c1S(=O)(=O)O.
What is the InChIKey of 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The InChIKey is PXWYJOOEQXEZLE-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H22ClN3O6S/c1-3-15-12-18(14-22(27)25(15)37(33,34)35)29-30-23-20-7-5-4-6-16(20)13-21(24(23)31)26(32)28-17-8-10-19(36-2)11-9-17/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+.
What are the key properties of 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid has a molecular weight of 540.00 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136708125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).