2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

C25H20N4O7S — CID 4854177

IUPAC2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
SMILESCC(=NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-])c1ccc2ccccc2c1O
InChIInChI=1S/C25H20N4O7S/c1-15(18-12-10-16-6-2-3-7-19(16)24(18)30)26-27-22-13-11-17(14-23(22)29(33)34)37(35,36)28-21-9-5-4-8-20(21)25(31)32/h2-14,27-28,30H,1H3,(H,31,32)
InChIKeySADPVNASTWVQCW-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.79
Rot. Bonds8

About 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 4854177) has the molecular formula C25H20N4O7S and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID4854177
Molecular FormulaC25H20N4O7S
Molecular Weight520.52 g/mol
Exact Mass520.11
IUPAC Name2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
SMILESCC(=NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-])c1ccc2ccccc2c1O
InChIInChI=1S/C25H20N4O7S/c1-15(18-12-10-16-6-2-3-7-19(16)24(18)30)26-27-22-13-11-17(14-23(22)29(33)34)37(35,36)28-21-9-5-4-8-20(21)25(31)32/h2-14,27-28,30H,1H3,(H,31,32)
InChIKeySADPVNASTWVQCW-UHFFFAOYSA-N
XLogP4.79
TPSA171.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]naphthalen-1-ol
CID 135716763
N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5032601
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135881855
N-(2,4-dimethylphenyl)-2-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3292765
2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135613890
2-[[4-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6140567
4-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684512
2-[[4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6051879
4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135613704
2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
CID 4311350
N-(2-methoxyphenyl)-3-nitro-4-[2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 4164524

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (CID 4854177) is 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is CC(=NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-])c1ccc2ccccc2c1O.
What is the InChIKey of 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is SADPVNASTWVQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O7S/c1-15(18-12-10-16-6-2-3-7-19(16)24(18)30)26-27-22-13-11-17(14-23(22)29(33)34)37(35,36)28-21-9-5-4-8-20(21)25(31)32/h2-14,27-28,30H,1H3,(H,31,32).
What are the key properties of 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?
2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 520.52 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 4854177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).