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

C25H19Cl2N3O6S — CID 136855077

IUPAC3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(C)cc(S(=O)(=O)O)cc3Cl)c2O)cc1Cl
InChIInChI=1S/C25H19Cl2N3O6S/c1-13-9-16(37(33,34)35)12-20(27)22(13)29-30-23-17-6-4-3-5-14(17)10-18(24(23)31)25(32)28-15-7-8-21(36-2)19(26)11-15/h3-12,31H,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyPXWRNDZBLKHVKH-QVIHXGFCSA-N
MW560.42 g/mol
LogP7.08
Rot. Bonds6

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

3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid (PubChem CID 136855077) has the molecular formula C25H19Cl2N3O6S and a molecular weight of 560.42 g/mol. Its IUPAC name is 3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
PubChem CID136855077
Molecular FormulaC25H19Cl2N3O6S
Molecular Weight560.42 g/mol
Exact Mass559.04
IUPAC Name3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCOc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(C)cc(S(=O)(=O)O)cc3Cl)c2O)cc1Cl
InChIInChI=1S/C25H19Cl2N3O6S/c1-13-9-16(37(33,34)35)12-20(27)22(13)29-30-23-17-6-4-3-5-14(17)10-18(24(23)31)25(32)28-15-7-8-21(36-2)19(26)11-15/h3-12,31H,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyPXWRNDZBLKHVKH-QVIHXGFCSA-N
XLogP7.08
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.42
LogP ≤ 57.08
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

3-chloro-4-[[3-[(4-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855196
3-chloro-6-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855072
2-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136855058
4-chloro-5-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856168
2-chloro-5-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856144
3-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855375
4-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855505
4-chloro-2-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855386
3-chloro-5-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855163
2-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136707939
2-chloro-6-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136855359
2-chloro-6-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855362

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid (CID 136855077) is 3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid is COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3c(C)cc(S(=O)(=O)O)cc3Cl)c2O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
The InChIKey is PXWRNDZBLKHVKH-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H19Cl2N3O6S/c1-13-9-16(37(33,34)35)12-20(27)22(13)29-30-23-17-6-4-3-5-14(17)10-18(24(23)31)25(32)28-15-7-8-21(36-2)19(26)11-15/h3-12,31H,1-2H3,(H,28,32)(H,33,34,35)/b30-29+.
What are the key properties of 3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid?
3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid has a molecular weight of 560.42 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 136855077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).