N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C16H17N3O5S — CID 3373472

IUPACN-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIInChI=1S/C16H17N3O5S/c1-3-15(12-5-7-13(20)8-6-12)17-18-25(23,24)14-9-4-11(2)16(10-14)19(21)22/h4-10,18,20H,3H2,1-2H3
InChIKeyBSYQBYFRDJIZDX-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.70
Rot. Bonds6

About N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 3373472) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID3373472
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIInChI=1S/C16H17N3O5S/c1-3-15(12-5-7-13(20)8-6-12)17-18-25(23,24)14-9-4-11(2)16(10-14)19(21)22/h4-10,18,20H,3H2,1-2H3
InChIKeyBSYQBYFRDJIZDX-UHFFFAOYSA-N
XLogP2.70
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 18266925
N,N-diethyl-4-[2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3634544
4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide
CID 9070341
N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5032601
N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 46803826
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide
CID 5363591
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-[(Z)-1-(4-hydroxyphenyl)propylideneamino]-2-nitrobenzamide
CID 135899627
4-methyl-3-nitrophenol
CID 16271

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 3373472) is N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide is CCC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(O)cc1.
What is the InChIKey of N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is BSYQBYFRDJIZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-3-15(12-5-7-13(20)8-6-12)17-18-25(23,24)14-9-4-11(2)16(10-14)19(21)22/h4-10,18,20H,3H2,1-2H3.
What are the key properties of N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 363.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3373472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).