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

C26H22ClN3O6S — CID 136708189

IUPAC3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
SMILESCCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2Cl)c1O
InChIInChI=1S/C26H22ClN3O6S/c1-3-36-21-11-7-6-10-19(21)28-26(32)18-14-16-8-4-5-9-17(16)24(25(18)31)30-29-20-12-13-22(37(33,34)35)15(2)23(20)27/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyLUULMFFYJFCYJW-QVIHXGFCSA-N
MW540.00 g/mol
LogP6.82
Rot. Bonds7

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

3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid (PubChem CID 136708189) has the molecular formula C26H22ClN3O6S and a molecular weight of 540.00 g/mol. Its IUPAC name is 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
PubChem CID136708189
Molecular FormulaC26H22ClN3O6S
Molecular Weight540.00 g/mol
Exact Mass539.09
IUPAC Name3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
SMILESCCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2Cl)c1O
InChIInChI=1S/C26H22ClN3O6S/c1-3-36-21-11-7-6-10-19(21)28-26(32)18-14-16-8-4-5-9-17(16)24(25(18)31)30-29-20-12-13-22(37(33,34)35)15(2)23(20)27/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyLUULMFFYJFCYJW-QVIHXGFCSA-N
XLogP6.82
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.00
LogP ≤ 56.82
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'}

Analyze 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(2-chloro-3-methyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708716
2-chloro-6-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136708169
4-chloro-5-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708215
barium(2+);3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid;4-[(2-chloro-3-ethyl-4-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708368
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
2-chloro-3-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855210
3-chloro-2-ethyl-4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708009
5-chloro-2-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136708385
2-chloro-6-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid
CID 136708355
3-chloro-2-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-ethylbenzenesulfonic acid
CID 136856308
3-chloro-4-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136854950
5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707852

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
The IUPAC name of 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid (CID 136708189) is 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
The canonical SMILES for 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid is CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(S(=O)(=O)O)c(C)c2Cl)c1O.
What is the InChIKey of 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
The InChIKey is LUULMFFYJFCYJW-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H22ClN3O6S/c1-3-36-21-11-7-6-10-19(21)28-26(32)18-14-16-8-4-5-9-17(16)24(25(18)31)30-29-20-12-13-22(37(33,34)35)15(2)23(20)27/h4-14,31H,3H2,1-2H3,(H,28,32)(H,33,34,35)/b30-29+.
What are the key properties of 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid?
3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid has a molecular weight of 540.00 g/mol, XLogP of 6.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 136708189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).