N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide

C18H20N2O4S — CID 139261298

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide
SMILESCCC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O4S/c1-3-4-16(14-7-10-17-18(11-14)24-12-23-17)19-20-25(21,22)15-8-5-13(2)6-9-15/h5-11,20H,3-4,12H2,1-2H3/b19-16-
InChIKeyOHRDTBGMMZUPHX-MNDPQUGUSA-N
MW360.44 g/mol
LogP3.21
Rot. Bonds6

About N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide (PubChem CID 139261298) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide
PubChem CID139261298
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide
SMILESCCC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O4S/c1-3-4-16(14-7-10-17-18(11-14)24-12-23-17)19-20-25(21,22)15-8-5-13(2)6-9-15/h5-11,20H,3-4,12H2,1-2H3/b19-16-
InChIKeyOHRDTBGMMZUPHX-MNDPQUGUSA-N
XLogP3.21
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 5094296
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-tert-butylbenzenesulfonamide
CID 25237449
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
CID 177417559
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
N-[(E)-1,2-diphenylethylideneamino]-4-methylbenzenesulfonamide
CID 6370396
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 46653296
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
N-[[2-(N-ethylanilino)-1-phenylethylidene]amino]-4-methylbenzenesulfonamide
CID 3796492
N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2186552
N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6072763
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide (CID 139261298) is N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide is CCC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is OHRDTBGMMZUPHX-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-3-4-16(14-7-10-17-18(11-14)24-12-23-17)19-20-25(21,22)15-8-5-13(2)6-9-15/h5-11,20H,3-4,12H2,1-2H3/b19-16-.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139261298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).