N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C19H17N3O5S — CID 5032601

IUPACN-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc2ccccc2c1O
InChIInChI=1S/C19H17N3O5S/c1-12-7-9-15(11-18(12)22(24)25)28(26,27)21-20-13(2)16-10-8-14-5-3-4-6-17(14)19(16)23/h3-11,21,23H,1-2H3
InChIKeyJURHXIJPZXEWDG-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.46
Rot. Bonds5

About N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 5032601) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID5032601
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC NameN-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc2ccccc2c1O
InChIInChI=1S/C19H17N3O5S/c1-12-7-9-15(11-18(12)22(24)25)28(26,27)21-20-13(2)16-10-8-14-5-3-4-6-17(14)19(16)23/h3-11,21,23H,1-2H3
InChIKeyJURHXIJPZXEWDG-UHFFFAOYSA-N
XLogP3.46
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.46
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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Related Compounds

2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 4854177
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]naphthalen-1-ol
CID 135716763
4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide
CID 9070341
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 8826023
N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 3373472
N-(2,4-dimethylphenyl)-2-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3292765
N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 46803826
N-[(Z)-1-(2,5-dihydroxyphenyl)ethylideneamino]naphthalene-2-sulfonamide
CID 135647660
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
2,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethylideneamino]benzenesulfonamide
CID 3288647
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 5032601) is N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide is CC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc2ccccc2c1O.
What is the InChIKey of N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is JURHXIJPZXEWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-12-7-9-15(11-18(12)22(24)25)28(26,27)21-20-13(2)16-10-8-14-5-3-4-6-17(14)19(16)23/h3-11,21,23H,1-2H3.
What are the key properties of N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 399.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5032601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).