4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C17H14N4O5S — CID 135717407

IUPAC4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5S/c18-27(25,26)12-6-7-15(16(9-12)21(23)24)20-19-10-14-13-4-2-1-3-11(13)5-8-17(14)22/h1-10,20,22H,(H2,18,25,26)/b19-10+
InChIKeyZMECOTVGSORAIQ-VXLYETTFSA-N
MW386.39 g/mol
LogP2.55
Rot. Bonds5

About 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135717407) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135717407
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5S/c18-27(25,26)12-6-7-15(16(9-12)21(23)24)20-19-10-14-13-4-2-1-3-11(13)5-8-17(14)22/h1-10,20,22H,(H2,18,25,26)/b19-10+
InChIKeyZMECOTVGSORAIQ-VXLYETTFSA-N
XLogP2.55
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 135717407) is 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(N/N=C/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is ZMECOTVGSORAIQ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14N4O5S/c18-27(25,26)12-6-7-15(16(9-12)21(23)24)20-19-10-14-13-4-2-1-3-11(13)5-8-17(14)22/h1-10,20,22H,(H2,18,25,26)/b19-10+.
What are the key properties of 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 386.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135717407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).