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

C25H20ClN3O6S — CID 136707873

IUPAC2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
SMILESCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)c(Cl)cc3C)c2O)c1
InChIInChI=1S/C25H20ClN3O6S/c1-14-10-20(26)22(36(32,33)34)13-21(14)28-29-23-18-9-4-3-6-15(18)11-19(24(23)30)25(31)27-16-7-5-8-17(12-16)35-2/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+
InChIKeyZCRNSCPUYISJSD-ZQHSETAFSA-N
MW525.97 g/mol
LogP6.43
Rot. Bonds6

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

2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid (PubChem CID 136707873) has the molecular formula C25H20ClN3O6S and a molecular weight of 525.97 g/mol. Its IUPAC name is 2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
PubChem CID136707873
Molecular FormulaC25H20ClN3O6S
Molecular Weight525.97 g/mol
Exact Mass525.08
IUPAC Name2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
SMILESCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)c(Cl)cc3C)c2O)c1
InChIInChI=1S/C25H20ClN3O6S/c1-14-10-20(26)22(36(32,33)34)13-21(14)28-29-23-18-9-4-3-6-15(18)11-19(24(23)30)25(31)27-16-7-5-8-17(12-16)35-2/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+
InChIKeyZCRNSCPUYISJSD-ZQHSETAFSA-N
XLogP6.43
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.97
LogP ≤ 56.43
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
5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707911
4-chloro-5-[[3-[(3-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855113
2-chloro-4-ethyl-5-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708113
3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708071
2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136708299
4-chloro-2-[[3-[(3-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855117
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-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136855114
calcium;2-chloro-6-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(3-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708559
barium(2+);2-chloro-6-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid;4-[(3-chloro-5-methyl-2-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136707874
barium(2+);6-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(4-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136707886

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid (CID 136707873) is 2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid is COc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)O)c(Cl)cc3C)c2O)c1.
What is the InChIKey of 2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid?
The InChIKey is ZCRNSCPUYISJSD-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H20ClN3O6S/c1-14-10-20(26)22(36(32,33)34)13-21(14)28-29-23-18-9-4-3-6-15(18)11-19(24(23)30)25(31)27-16-7-5-8-17(12-16)35-2/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+.
What are the key properties of 2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid?
2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid has a molecular weight of 525.97 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 136707873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).