3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate

C25H20N3O6S- — CID 5052996

IUPAC3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate
SMILESCc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)[O-])ccc3O)c2O)c(C)c1
InChIInChI=1S/C25H21N3O6S/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34)/p-1/b28-27+
InChIKeyLZBFYQQOKGIGIS-BYYHNAKLSA-M
MW490.52 g/mol
LogP5.44
Rot. Bonds5

About 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate

3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate (PubChem CID 5052996) has the molecular formula C25H20N3O6S- and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate
PubChem CID5052996
Molecular FormulaC25H20N3O6S-
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC Name3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate
SMILESCc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)[O-])ccc3O)c2O)c(C)c1
InChIInChI=1S/C25H21N3O6S/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34)/p-1/b28-27+
InChIKeyLZBFYQQOKGIGIS-BYYHNAKLSA-M
XLogP5.44
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
ethyl 2-[[3-[[4-[[4-[(2-ethoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
CID 136854850
bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane
CID 161221882
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975
3-chloro-5-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855163
4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 136854780
4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 3019188
calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate
CID 136801620
N-(4-acetamido-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 137119809
N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide
CID 3018846
4-chloro-5-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855262
2-chloro-4-[[3-[(2-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136855244

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate?
The IUPAC name of 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate (CID 5052996) is 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate.
What is the SMILES notation for 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate?
The canonical SMILES for 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate is Cc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)[O-])ccc3O)c2O)c(C)c1.
What is the InChIKey of 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate?
The InChIKey is LZBFYQQOKGIGIS-BYYHNAKLSA-M. The full InChI is InChI=1S/C25H21N3O6S/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34)/p-1/b28-27+.
What are the key properties of 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate?
3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate has a molecular weight of 490.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate is sourced from PubChem (CID 5052996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).