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

C18H16N4O5S — CID 135716409

IUPAC4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESC/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2ccccc2c1O
InChIInChI=1S/C18H16N4O5S/c1-11(14-8-6-12-4-2-3-5-15(12)18(14)23)20-21-16-9-7-13(28(19,26)27)10-17(16)22(24)25/h2-10,21,23H,1H3,(H2,19,26,27)/b20-11+
InChIKeyANEBIRIUHWKJCE-RGVLZGJSSA-N
MW400.42 g/mol
LogP2.94
Rot. Bonds5

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

4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135716409) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135716409
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESC/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2ccccc2c1O
InChIInChI=1S/C18H16N4O5S/c1-11(14-8-6-12-4-2-3-5-15(12)18(14)23)20-21-16-9-7-13(28(19,26)27)10-17(16)22(24)25/h2-10,21,23H,1H3,(H2,19,26,27)/b20-11+
InChIKeyANEBIRIUHWKJCE-RGVLZGJSSA-N
XLogP2.94
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.94
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-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 135716409) is 4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide is C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2ccccc2c1O.
What is the InChIKey of 4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is ANEBIRIUHWKJCE-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-11(14-8-6-12-4-2-3-5-15(12)18(14)23)20-21-16-9-7-13(28(19,26)27)10-17(16)22(24)25/h2-10,21,23H,1H3,(H2,19,26,27)/b20-11+.
What are the key properties of 4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135716409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).