N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide

C18H20N4O2S — CID 2725204

IUPACN-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(N(C)CCC#N)cc2)cc1
InChIInChI=1S/C18H20N4O2S/c1-15-4-10-18(11-5-15)25(23,24)21-20-14-16-6-8-17(9-7-16)22(2)13-3-12-19/h4-11,14,21H,3,13H2,1-2H3
InChIKeyXWZLSZHUUMHWSL-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.66
Rot. Bonds7

About N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide

N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 2725204) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID2725204
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(N(C)CCC#N)cc2)cc1
InChIInChI=1S/C18H20N4O2S/c1-15-4-10-18(11-5-15)25(23,24)21-20-14-16-6-8-17(9-7-16)22(2)13-3-12-19/h4-11,14,21H,3,13H2,1-2H3
InChIKeyXWZLSZHUUMHWSL-UHFFFAOYSA-N
XLogP2.66
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.66
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-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 6265781
4-ethoxy-N-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]benzenesulfonamide
CID 3376258
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
N-[[4-(dimethylamino)phenyl]methylideneamino]benzenesulfonamide
CID 872082
(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594308
N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
CID 11221125
N-[(5-cyanothiophen-2-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 67256774
4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide
CID 170774931
3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile
CID 135824265
N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 9043309
4-methyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 129072059

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide (CID 2725204) is N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=Cc2ccc(N(C)CCC#N)cc2)cc1.
What is the InChIKey of N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is XWZLSZHUUMHWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-15-4-10-18(11-5-15)25(23,24)21-20-14-16-6-8-17(9-7-16)22(2)13-3-12-19/h4-11,14,21H,3,13H2,1-2H3.
What are the key properties of N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide?
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 356.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2725204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).