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

C25H20ClN3O6S — CID 136707852

IUPAC5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
SMILESCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2cc(Cl)cc(S(=O)(=O)O)c2C)c1O
InChIInChI=1S/C25H20ClN3O6S/c1-14-20(12-16(26)13-22(14)36(32,33)34)28-29-23-17-8-4-3-7-15(17)11-18(24(23)30)25(31)27-19-9-5-6-10-21(19)35-2/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+
InChIKeyHXZVTCQULDJNBZ-ZQHSETAFSA-N
MW525.97 g/mol
LogP6.43
Rot. Bonds6

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

5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid (PubChem CID 136707852) has the molecular formula C25H20ClN3O6S and a molecular weight of 525.97 g/mol. Its IUPAC name is 5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
PubChem CID136707852
Molecular FormulaC25H20ClN3O6S
Molecular Weight525.97 g/mol
Exact Mass525.08
IUPAC Name5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
SMILESCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2cc(Cl)cc(S(=O)(=O)O)c2C)c1O
InChIInChI=1S/C25H20ClN3O6S/c1-14-20(12-16(26)13-22(14)36(32,33)34)28-29-23-17-8-4-3-7-15(17)11-18(24(23)30)25(31)27-19-9-5-6-10-21(19)35-2/h3-13,30H,1-2H3,(H,27,31)(H,32,33,34)/b29-28+
InChIKeyHXZVTCQULDJNBZ-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

5-chloro-2-ethyl-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708031
5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707911
3-chloro-2-ethyl-4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708009
calcium;3-chloro-4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708536
3-chloro-5-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855163
3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708189
2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136854917
5-chloro-2-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856013
5-chloro-3-[[3-[(4-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855500
5-chloro-2-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856253
barium(2+);4-chloro-2-ethyl-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(5-chloro-3-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708036
5-chloro-2-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136708385

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
The IUPAC name of 5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid (CID 136707852) is 5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid is COc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2cc(Cl)cc(S(=O)(=O)O)c2C)c1O.
What is the InChIKey of 5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
The InChIKey is HXZVTCQULDJNBZ-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H20ClN3O6S/c1-14-20(12-16(26)13-22(14)36(32,33)34)28-29-23-17-8-4-3-7-15(17)11-18(24(23)30)25(31)27-19-9-5-6-10-21(19)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-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
5-chloro-3-[[2-hydroxy-3-[(2-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-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 136707852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).