N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide

C28H27N3O8S — CID 3018846

IUPACN-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)CCO)ccc3OC)c2O)c1
InChIInChI=1S/C28H27N3O8S/c1-37-18-8-10-24(38-2)22(15-18)29-28(34)21-14-17-6-4-5-7-20(17)26(27(21)33)31-30-23-16-19(9-11-25(23)39-3)40(35,36)13-12-32/h4-11,14-16,32-33H,12-13H2,1-3H3,(H,29,34)/b31-30+
InChIKeyGQGXSIQPECXJTG-NVQSTNCTSA-N
MW565.60 g/mol
LogP5.00
Rot. Bonds10

About N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide

N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide (PubChem CID 3018846) has the molecular formula C28H27N3O8S and a molecular weight of 565.60 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide
PubChem CID3018846
Molecular FormulaC28H27N3O8S
Molecular Weight565.60 g/mol
Exact Mass565.15
IUPAC NameN-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)CCO)ccc3OC)c2O)c1
InChIInChI=1S/C28H27N3O8S/c1-37-18-8-10-24(38-2)22(15-18)29-28(34)21-14-17-6-4-5-7-20(17)26(27(21)33)31-30-23-16-19(9-11-25(23)39-3)40(35,36)13-12-32/h4-11,14-16,32-33H,12-13H2,1-3H3,(H,29,34)/b31-30+
InChIKeyGQGXSIQPECXJTG-NVQSTNCTSA-N
XLogP5.00
TPSA156.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate
CID 135730728
4-chloro-3-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856081
2-chloro-3-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136854974
4-chloro-3-[[3-[(2-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856050
3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 136714418
barium(2+);3-chloro-4-ethyl-5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-2-ethyl-5-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708016
4-chloro-2-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136854997
3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304849
5-chloro-2-ethyl-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708031
3-chloro-4-[[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856072
3-chloro-2-ethyl-4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708009
4-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304864

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide (CID 3018846) is N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide is COc1ccc(OC)c(NC(=O)c2cc3ccccc3c(/N=N/c3cc(S(=O)(=O)CCO)ccc3OC)c2O)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide?
The InChIKey is GQGXSIQPECXJTG-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H27N3O8S/c1-37-18-8-10-24(38-2)22(15-18)29-28(34)21-14-17-6-4-5-7-20(17)26(27(21)33)31-30-23-16-19(9-11-25(23)39-3)40(35,36)13-12-32/h4-11,14-16,32-33H,12-13H2,1-3H3,(H,29,34)/b31-30+.
What are the key properties of N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide?
N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 3018846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).