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

C25H20ClN3O6S — CID 136707911

IUPAC5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
SMILESCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)cc(S(=O)(=O)O)c3C)c2O)c1
InChIInChI=1S/C25H20ClN3O6S/c1-14-21(11-16(26)12-22(14)36(32,33)34)28-29-23-19-9-4-3-6-15(19)10-20(24(23)30)25(31)27-17-7-5-8-18(13-17)35-2/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+
InChIKeyROCMOQIKSMVFBT-ZQHSETAFSA-N
MW525.97 g/mol
LogP6.43
Rot. Bonds6

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

5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid (PubChem CID 136707911) has the molecular formula C25H20ClN3O6S and a molecular weight of 525.97 g/mol. Its IUPAC name is 5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
PubChem CID136707911
Molecular FormulaC25H20ClN3O6S
Molecular Weight525.97 g/mol
Exact Mass525.08
IUPAC Name5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
SMILESCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)cc(S(=O)(=O)O)c3C)c2O)c1
InChIInChI=1S/C25H20ClN3O6S/c1-14-21(11-16(26)12-22(14)36(32,33)34)28-29-23-19-9-4-3-6-15(19)10-20(24(23)30)25(31)27-17-7-5-8-18(13-17)35-2/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+
InChIKeyROCMOQIKSMVFBT-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-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136707873
5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707852
calcium;5-chloro-3-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(5-chloro-2-methyl-3-sulfophenyl)diazenyl]-N-(3-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708757
4-chloro-2-[[3-[(3-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136855114
5-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855500
4-chloro-5-[[3-[(3-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855113
4-chloro-2-[[3-[(3-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855117
calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708567
2-chloro-4-[[3-[(3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136708225
3-chloro-2-ethyl-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708071
barium(2+);5-chloro-3-ethyl-2-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(4-chloro-2-ethyl-6-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708084
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 5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
The IUPAC name of 5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid (CID 136707911) is 5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid is COc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(Cl)cc(S(=O)(=O)O)c3C)c2O)c1.
What is the InChIKey of 5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
The InChIKey is ROCMOQIKSMVFBT-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H20ClN3O6S/c1-14-21(11-16(26)12-22(14)36(32,33)34)28-29-23-19-9-4-3-6-15(19)10-20(24(23)30)25(31)27-17-7-5-8-18(13-17)35-2/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+.
What are the key properties of 5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-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 5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 136707911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).