2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid

C25H19Cl2N3O6S — CID 136854917

IUPAC2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
SMILESCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(C)c(S(=O)(=O)O)c3Cl)c2O)c1Cl
InChIInChI=1S/C25H19Cl2N3O6S/c1-13-10-11-18(21(27)24(13)37(33,34)35)29-30-22-15-7-4-3-6-14(15)12-16(23(22)31)25(32)28-17-8-5-9-19(36-2)20(17)26/h3-12,31H,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyDHTFTGBPJDSYHO-QVIHXGFCSA-N
MW560.42 g/mol
LogP7.08
Rot. Bonds6

About 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid

2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid (PubChem CID 136854917) has the molecular formula C25H19Cl2N3O6S and a molecular weight of 560.42 g/mol. Its IUPAC name is 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
PubChem CID136854917
Molecular FormulaC25H19Cl2N3O6S
Molecular Weight560.42 g/mol
Exact Mass559.04
IUPAC Name2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
SMILESCOc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(C)c(S(=O)(=O)O)c3Cl)c2O)c1Cl
InChIInChI=1S/C25H19Cl2N3O6S/c1-13-10-11-18(21(27)24(13)37(33,34)35)29-30-22-15-7-4-3-6-14(15)12-16(23(22)31)25(32)28-17-8-5-9-19(36-2)20(17)26/h3-12,31H,1-2H3,(H,28,32)(H,33,34,35)/b30-29+
InChIKeyDHTFTGBPJDSYHO-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'}

Analyze 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-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

3-chloro-2-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136854929
2-chloro-3-[[3-[(2-chloro-6-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136855306
2-chloro-6-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136708169
4-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856021
barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136707809
5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707852
3-chloro-2-ethyl-4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708009
5-chloro-2-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid
CID 136856013
2-chloro-3-[[3-[(2-chloro-3-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855210
3-chloro-4-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136708189
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-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856006

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid?
The IUPAC name of 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid (CID 136854917) is 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid.
What is the SMILES notation for 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid?
The canonical SMILES for 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid is COc1cccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(C)c(S(=O)(=O)O)c3Cl)c2O)c1Cl.
What is the InChIKey of 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid?
The InChIKey is DHTFTGBPJDSYHO-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H19Cl2N3O6S/c1-13-10-11-18(21(27)24(13)37(33,34)35)29-30-22-15-7-4-3-6-14(15)12-16(23(22)31)25(32)28-17-8-5-9-19(36-2)20(17)26/h3-12,31H,1-2H3,(H,28,32)(H,33,34,35)/b30-29+.
What are the key properties of 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid?
2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-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 2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid is sourced from PubChem (CID 136854917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).