N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide

C17H17N3O2S — CID 11221125

IUPACN-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)/N=C/c2ccccc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-15-8-10-17(11-9-15)23(21,22)20(13-5-12-18)19-14-16-6-3-2-4-7-16/h2-4,6-11,14H,5,13H2,1H3/b19-14+
InChIKeyFEEZKNPTEOGZRL-XMHGGMMESA-N
MW327.41 g/mol
LogP2.93
Rot. Bonds6

About N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide

N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide (PubChem CID 11221125) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
PubChem CID11221125
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)/N=C/c2ccccc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-15-8-10-17(11-9-15)23(21,22)20(13-5-12-18)19-14-16-6-3-2-4-7-16/h2-4,6-11,14H,5,13H2,1H3/b19-14+
InChIKeyFEEZKNPTEOGZRL-XMHGGMMESA-N
XLogP2.93
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563
N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 138981299
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 2725204
methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162659948
N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 42414921
N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide
CID 134113032
N-(benzylideneamino)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 3423617
N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 58978395
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 46188827
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 78796839
N-(2-cyanoethyl)-N-(4-methylphenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 55627378

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide (CID 11221125) is N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCC#N)/N=C/c2ccccc2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide?
The InChIKey is FEEZKNPTEOGZRL-XMHGGMMESA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-15-8-10-17(11-9-15)23(21,22)20(13-5-12-18)19-14-16-6-3-2-4-7-16/h2-4,6-11,14H,5,13H2,1H3/b19-14+.
What are the key properties of N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide?
N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11221125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).