2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

C22H20N4O6S — CID 4694005

IUPAC2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(C)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C22H20N4O6S/c1-14-7-8-15(2)16(11-14)13-23-24-20-10-9-17(26(29)30)12-21(20)33(31,32)25-19-6-4-3-5-18(19)22(27)28/h3-13,24-25H,1-2H3,(H,27,28)
InChIKeyCYQRTQFMLFCWHF-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.16
Rot. Bonds8

About 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 4694005) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID4694005
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(C)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C22H20N4O6S/c1-14-7-8-15(2)16(11-14)13-23-24-20-10-9-17(26(29)30)12-21(20)33(31,32)25-19-6-4-3-5-18(19)22(27)28/h3-13,24-25H,1-2H3,(H,27,28)
InChIKeyCYQRTQFMLFCWHF-UHFFFAOYSA-N
XLogP4.16
TPSA151.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(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-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6186453
2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6535450
2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3394807
2-[[2-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4023058
2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6046242
2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6279634
2-[[2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 5215188
2-[[2-[(2Z)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6530135
N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 6006499
2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 3349843

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (CID 4694005) is 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is Cc1ccc(C)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is CYQRTQFMLFCWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S/c1-14-7-8-15(2)16(11-14)13-23-24-20-10-9-17(26(29)30)12-21(20)33(31,32)25-19-6-4-3-5-18(19)22(27)28/h3-13,24-25H,1-2H3,(H,27,28).
What are the key properties of 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 468.49 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 4694005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).