1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid

C25H20N2O4S — CID 87904866

IUPAC1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid
SMILESO=C(Cc1ccccc1)N/N=C/c1ccccc1-c1c(S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C25H20N2O4S/c28-24(16-18-8-2-1-3-9-18)27-26-17-20-11-5-7-13-22(20)25-21-12-6-4-10-19(21)14-15-23(25)32(29,30)31/h1-15,17H,16H2,(H,27,28)(H,29,30,31)/b26-17+
InChIKeyQQWLLISYUWIBGJ-YZSQISJMSA-N
MW444.51 g/mol
LogP4.45
Rot. Bonds6

About 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid

1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid (PubChem CID 87904866) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid
PubChem CID87904866
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid
SMILESO=C(Cc1ccccc1)N/N=C/c1ccccc1-c1c(S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C25H20N2O4S/c28-24(16-18-8-2-1-3-9-18)27-26-17-20-11-5-7-13-22(20)25-21-12-6-4-10-19(21)14-15-23(25)32(29,30)31/h1-15,17H,16H2,(H,27,28)(H,29,30,31)/b26-17+
InChIKeyQQWLLISYUWIBGJ-YZSQISJMSA-N
XLogP4.45
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-naphthalen-1-ylmethylideneamino]-2-phenylacetamide
CID 5407611
3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid
CID 87904856
3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189452
4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid
CID 87904857
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506
N-[(E)-(1-hydroxynaphthalen-2-yl)methylideneamino]-3-phenylpropanamide
CID 135605985
2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
CID 154393178
N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylacetamide
CID 85032915
N-[(Z)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136749233
sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
CID 54605533

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid (CID 87904866) is 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid is O=C(Cc1ccccc1)N/N=C/c1ccccc1-c1c(S(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid?
The InChIKey is QQWLLISYUWIBGJ-YZSQISJMSA-N. The full InChI is InChI=1S/C25H20N2O4S/c28-24(16-18-8-2-1-3-9-18)27-26-17-20-11-5-7-13-22(20)25-21-12-6-4-10-19(21)14-15-23(25)32(29,30)31/h1-15,17H,16H2,(H,27,28)(H,29,30,31)/b26-17+.
What are the key properties of 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid?
1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid has a molecular weight of 444.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 87904866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).