2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

C23H23N5O7S — CID 6279634

IUPAC2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESCN(CCO)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H23N5O7S/c1-27(12-13-29)17-8-6-16(7-9-17)15-24-25-21-11-10-18(28(32)33)14-22(21)36(34,35)26-20-5-3-2-4-19(20)23(30)31/h2-11,14-15,25-26,29H,12-13H2,1H3,(H,30,31)/b24-15+
InChIKeyJLJROIXJDZGXLO-BUVRLJJBSA-N
MW513.53 g/mol
LogP2.97
Rot. Bonds11

About 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 6279634) has the molecular formula C23H23N5O7S and a molecular weight of 513.53 g/mol. Its IUPAC name is 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID6279634
Molecular FormulaC23H23N5O7S
Molecular Weight513.53 g/mol
Exact Mass513.13
IUPAC Name2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESCN(CCO)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H23N5O7S/c1-27(12-13-29)17-8-6-16(7-9-17)15-24-25-21-11-10-18(28(32)33)14-22(21)36(34,35)26-20-5-3-2-4-19(20)23(30)31/h2-11,14-15,25-26,29H,12-13H2,1H3,(H,30,31)/b24-15+
InChIKeyJLJROIXJDZGXLO-BUVRLJJBSA-N
XLogP2.97
TPSA174.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6535450
2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6186453
2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4694005
2-[[2-[(2E)-2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6187961
2-[[5-nitro-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]phenyl]sulfonylamino]benzoic acid
CID 3376260
2-[[2-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4023058
N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 6006499
2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6046242
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
N-(2-chlorophenyl)-5-nitro-2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4653257
2-[[2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 5215188
N-[4-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 6511098

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (CID 6279634) is 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is CN(CCO)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is JLJROIXJDZGXLO-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H23N5O7S/c1-27(12-13-29)17-8-6-16(7-9-17)15-24-25-21-11-10-18(28(32)33)14-22(21)36(34,35)26-20-5-3-2-4-19(20)23(30)31/h2-11,14-15,25-26,29H,12-13H2,1H3,(H,30,31)/b24-15+.
What are the key properties of 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 513.53 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 6279634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).