3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide

C25H21N5O7S — CID 137304849

IUPAC3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
SMILESCNS(=O)(=O)c1ccc(OC)c(/N=N/c2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)c1
InChIInChI=1S/C25H21N5O7S/c1-26-38(35,36)18-10-11-22(37-2)21(14-18)28-29-23-19-9-4-3-6-15(19)12-20(24(23)31)25(32)27-16-7-5-8-17(13-16)30(33)34/h3-14,26,31H,1-2H3,(H,27,32)/b29-28+
InChIKeyRLCAYWWWLJJQSO-ZQHSETAFSA-N
MW535.54 g/mol
LogP5.04
Rot. Bonds8

About 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide

3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide (PubChem CID 137304849) has the molecular formula C25H21N5O7S and a molecular weight of 535.54 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
PubChem CID137304849
Molecular FormulaC25H21N5O7S
Molecular Weight535.54 g/mol
Exact Mass535.12
IUPAC Name3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
SMILESCNS(=O)(=O)c1ccc(OC)c(/N=N/c2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)c1
InChIInChI=1S/C25H21N5O7S/c1-26-38(35,36)18-10-11-22(37-2)21(14-18)28-29-23-19-9-4-3-6-15(19)12-20(24(23)31)25(32)27-16-7-5-8-17(13-16)30(33)34/h3-14,26,31H,1-2H3,(H,27,32)/b29-28+
InChIKeyRLCAYWWWLJJQSO-ZQHSETAFSA-N
XLogP5.04
TPSA172.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304864
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 136830288
4-[[5-(ethylcarbamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304865
3-hydroxy-4-[[2-methoxy-4-(methylcarbamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137293433
3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid
CID 136863286
4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137293468
3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 137293437
2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate
CID 135730728
3-hydroxy-N-[3-[3-[[3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenoxy]phenyl]-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 163998747
4-methoxy-3-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 40742222
N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide
CID 3018846
4-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 29200413

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide?
The IUPAC name of 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide (CID 137304849) is 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide?
The canonical SMILES for 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide is CNS(=O)(=O)c1ccc(OC)c(/N=N/c2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)c1.
What is the InChIKey of 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide?
The InChIKey is RLCAYWWWLJJQSO-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H21N5O7S/c1-26-38(35,36)18-10-11-22(37-2)21(14-18)28-29-23-19-9-4-3-6-15(19)12-20(24(23)31)25(32)27-16-7-5-8-17(13-16)30(33)34/h3-14,26,31H,1-2H3,(H,27,32)/b29-28+.
What are the key properties of 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide?
3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide has a molecular weight of 535.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 137304849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).