N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C23H20N2O2S — CID 135036563

IUPACN-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)/N=C/c2ccccc2)cc1
InChIInChI=1S/C23H20N2O2S/c1-20-14-16-23(17-15-20)28(26,27)25(24-19-22-11-6-3-7-12-22)18-8-13-21-9-4-2-5-10-21/h2-7,9-12,14-17,19H,18H2,1H3/b24-19+
InChIKeyOQDNZFCDHSFMCK-LYBHJNIJSA-N
MW388.49 g/mol
LogP4.07
Rot. Bonds5

About N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 135036563) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID135036563
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC NameN-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)/N=C/c2ccccc2)cc1
InChIInChI=1S/C23H20N2O2S/c1-20-14-16-23(17-15-20)28(26,27)25(24-19-22-11-6-3-7-12-22)18-8-13-21-9-4-2-5-10-21/h2-7,9-12,14-17,19H,18H2,1H3/b24-19+
InChIKeyOQDNZFCDHSFMCK-LYBHJNIJSA-N
XLogP4.07
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 138981299
N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
CID 11221125
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
CID 162416867
CID 162416867
[5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate
CID 57327438
methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162659948
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-cyclohex-2-en-1-yl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102055177
4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 177481573
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
CID 56588558

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 135036563) is N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)/N=C/c2ccccc2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is OQDNZFCDHSFMCK-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-20-14-16-23(17-15-20)28(26,27)25(24-19-22-11-6-3-7-12-22)18-8-13-21-9-4-2-5-10-21/h2-7,9-12,14-17,19H,18H2,1H3/b24-19+.
What are the key properties of N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 135036563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).