4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid

C26H21Cl2N3O6S — CID 136856257

IUPAC4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
SMILESCCc1c(S(=O)(=O)O)ccc(Cl)c1/N=N/c1c(O)c(C(=O)Nc2ccc(Cl)cc2OC)cc2ccccc12
InChIInChI=1S/C26H21Cl2N3O6S/c1-3-16-22(38(34,35)36)11-9-19(28)23(16)30-31-24-17-7-5-4-6-14(17)12-18(25(24)32)26(33)29-20-10-8-15(27)13-21(20)37-2/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
InChIKeyJQANRZVXEYPAAQ-NVQSTNCTSA-N
MW574.44 g/mol
LogP7.34
Rot. Bonds7

About 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid

4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid (PubChem CID 136856257) has the molecular formula C26H21Cl2N3O6S and a molecular weight of 574.44 g/mol. Its IUPAC name is 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
PubChem CID136856257
Molecular FormulaC26H21Cl2N3O6S
Molecular Weight574.44 g/mol
Exact Mass573.05
IUPAC Name4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
SMILESCCc1c(S(=O)(=O)O)ccc(Cl)c1/N=N/c1c(O)c(C(=O)Nc2ccc(Cl)cc2OC)cc2ccccc12
InChIInChI=1S/C26H21Cl2N3O6S/c1-3-16-22(38(34,35)36)11-9-19(28)23(16)30-31-24-17-7-5-4-6-14(17)12-18(25(24)32)26(33)29-20-10-8-15(27)13-21(20)37-2/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
InChIKeyJQANRZVXEYPAAQ-NVQSTNCTSA-N
XLogP7.34
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.44
LogP ≤ 57.34
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

5-chloro-2-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856253
3-chloro-2-ethyl-4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708009
5-chloro-2-ethyl-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708031
3-chloro-5-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855163
3-chloro-4-[[3-[(2-chloro-6-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856095
3-chloro-5-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856006
calcium;4-chloro-2-ethyl-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-chloro-2-ethyl-3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate
CID 136708698
5-chloro-2-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856013
3-chloro-5-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856035
3-chloro-2-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136856043
5-chloro-2-[[3-[(4-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856283
3-chloro-4-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856365

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid?
The IUPAC name of 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid (CID 136856257) is 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid is CCc1c(S(=O)(=O)O)ccc(Cl)c1/N=N/c1c(O)c(C(=O)Nc2ccc(Cl)cc2OC)cc2ccccc12.
What is the InChIKey of 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid?
The InChIKey is JQANRZVXEYPAAQ-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H21Cl2N3O6S/c1-3-16-22(38(34,35)36)11-9-19(28)23(16)30-31-24-17-7-5-4-6-14(17)12-18(25(24)32)26(33)29-20-10-8-15(27)13-21(20)37-2/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+.
What are the key properties of 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid?
4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid has a molecular weight of 574.44 g/mol, XLogP of 7.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid is sourced from PubChem (CID 136856257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).