N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide

C21H27N2O5PS — CID 177496212

IUPACN-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
SMILESCCOP(=O)(OCC)C1CCc2ccccc2/C1=N\NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27N2O5PS/c1-4-27-29(24,28-5-2)20-15-12-17-8-6-7-9-19(17)21(20)22-23-30(25,26)18-13-10-16(3)11-14-18/h6-11,13-14,20,23H,4-5,12,15H2,1-3H3/b22-21+
InChIKeyXOWUHUBKRCQLLV-QURGRASLSA-N
MW450.50 g/mol
LogP4.26
Rot. Bonds8

About N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide

N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide (PubChem CID 177496212) has the molecular formula C21H27N2O5PS and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
PubChem CID177496212
Molecular FormulaC21H27N2O5PS
Molecular Weight450.50 g/mol
Exact Mass450.14
IUPAC NameN-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
SMILESCCOP(=O)(OCC)C1CCc2ccccc2/C1=N\NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27N2O5PS/c1-4-27-29(24,28-5-2)20-15-12-17-8-6-7-9-19(17)21(20)22-23-30(25,26)18-13-10-16(3)11-14-18/h6-11,13-14,20,23H,4-5,12,15H2,1-3H3/b22-21+
InChIKeyXOWUHUBKRCQLLV-QURGRASLSA-N
XLogP4.26
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(4-phenylcyclohexylidene)amino]benzenesulfonamide
CID 3540750
methyl 4-[(4-methylphenyl)sulfonylhydrazinylidene]-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 4597154
N-[(E)-2-diethoxyphosphorylpropylideneamino]-4-methylbenzenesulfonamide
CID 11760221
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492
4-methyl-N-[(4-naphthalen-1-ylcyclohexylidene)amino]benzenesulfonamide
CID 134382089
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98513345
4-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzenesulfonamide
CID 11476152
N-[(E)-[(2R,3S)-2-ethyl-3-hydroxycyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885680
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
N-[(E)-1-(benzenesulfonyl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 137357878
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide (CID 177496212) is N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide is CCOP(=O)(OCC)C1CCc2ccccc2/C1=N\NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide?
The InChIKey is XOWUHUBKRCQLLV-QURGRASLSA-N. The full InChI is InChI=1S/C21H27N2O5PS/c1-4-27-29(24,28-5-2)20-15-12-17-8-6-7-9-19(17)21(20)22-23-30(25,26)18-13-10-16(3)11-14-18/h6-11,13-14,20,23H,4-5,12,15H2,1-3H3/b22-21+.
What are the key properties of N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide?
N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide has a molecular weight of 450.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-diethoxyphosphoryl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177496212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).