N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide

C17H13N3O5S — CID 135647358

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C17H13N3O5S/c21-17-8-6-15(20(22)23)9-14(17)11-18-19-26(24,25)16-7-5-12-3-1-2-4-13(12)10-16/h1-11,19,21H/b18-11+
InChIKeyPSWTZFGIVPALSC-WOJGMQOQSA-N
MW371.37 g/mol
LogP2.77
Rot. Bonds5

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide (PubChem CID 135647358) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide
PubChem CID135647358
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C17H13N3O5S/c21-17-8-6-15(20(22)23)9-14(17)11-18-19-26(24,25)16-7-5-12-3-1-2-4-13(12)10-16/h1-11,19,21H/b18-11+
InChIKeyPSWTZFGIVPALSC-WOJGMQOQSA-N
XLogP2.77
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide (CID 135647358) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide is O=[N+]([O-])c1ccc(O)c(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide?
The InChIKey is PSWTZFGIVPALSC-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H13N3O5S/c21-17-8-6-15(20(22)23)9-14(17)11-18-19-26(24,25)16-7-5-12-3-1-2-4-13(12)10-16/h1-11,19,21H/b18-11+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide has a molecular weight of 371.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-sulfonamide is sourced from PubChem (CID 135647358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).