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

C26H21Cl2N3O6S — CID 136856050

IUPAC4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc(/N=N/c2c(O)c(C(=O)Nc3ccc(OC)cc3Cl)cc3ccccc23)c1Cl
InChIInChI=1S/C26H21Cl2N3O6S/c1-3-14-10-17(38(34,35)36)13-22(23(14)28)30-31-24-18-7-5-4-6-15(18)11-19(25(24)32)26(33)29-21-9-8-16(37-2)12-20(21)27/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
InChIKeyBZBLWKJGULMKTH-NVQSTNCTSA-N
MW574.44 g/mol
LogP7.34
Rot. Bonds7

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

4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid (PubChem CID 136856050) has the molecular formula C26H21Cl2N3O6S and a molecular weight of 574.44 g/mol. Its IUPAC name is 4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
PubChem CID136856050
Molecular FormulaC26H21Cl2N3O6S
Molecular Weight574.44 g/mol
Exact Mass573.05
IUPAC Name4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cc(/N=N/c2c(O)c(C(=O)Nc3ccc(OC)cc3Cl)cc3ccccc23)c1Cl
InChIInChI=1S/C26H21Cl2N3O6S/c1-3-14-10-17(38(34,35)36)13-22(23(14)28)30-31-24-18-7-5-4-6-15(18)11-19(25(24)32)26(33)29-21-9-8-16(37-2)12-20(21)27/h4-13,32H,3H2,1-2H3,(H,29,33)(H,34,35,36)/b31-30+
InChIKeyBZBLWKJGULMKTH-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

4-chloro-3-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856081
2-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856029
4-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856021
3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856072
3-chloro-2-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-ethylbenzenesulfonic acid
CID 136856043
4-chloro-3-[[3-[(2-chloro-6-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856111
3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136854950
3-chloro-5-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856035
6-chloro-2-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856061
2-chloro-3-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855243
2-chloro-3-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136854974
2-chloro-5-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708119

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid?
The IUPAC name of 4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid (CID 136856050) is 4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid is CCc1cc(S(=O)(=O)O)cc(/N=N/c2c(O)c(C(=O)Nc3ccc(OC)cc3Cl)cc3ccccc23)c1Cl.
What is the InChIKey of 4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid?
The InChIKey is BZBLWKJGULMKTH-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H21Cl2N3O6S/c1-3-14-10-17(38(34,35)36)13-22(23(14)28)30-31-24-18-7-5-4-6-15(18)11-19(25(24)32)26(33)29-21-9-8-16(37-2)12-20(21)27/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-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid?
4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-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-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid is sourced from PubChem (CID 136856050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).