N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide

C22H28NO5PS — CID 72736960

IUPACN-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide
SMILESC/C=C(\N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C22H28NO5PS/c1-5-21(29(24)27-16-22(3,4)17-28-29)23(15-19-9-7-6-8-10-19)30(25,26)20-13-11-18(2)12-14-20/h5-14H,15-17H2,1-4H3/b21-5+
InChIKeyZMIMYHNNDUXSFP-IGCPIRJNSA-N
MW449.51 g/mol
LogP5.31
Rot. Bonds6

About N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide

N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide (PubChem CID 72736960) has the molecular formula C22H28NO5PS and a molecular weight of 449.51 g/mol. Its IUPAC name is N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide
PubChem CID72736960
Molecular FormulaC22H28NO5PS
Molecular Weight449.51 g/mol
Exact Mass449.14
IUPAC NameN-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide
SMILESC/C=C(\N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C22H28NO5PS/c1-5-21(29(24)27-16-22(3,4)17-28-29)23(15-19-9-7-6-8-10-19)30(25,26)20-13-11-18(2)12-14-20/h5-14H,15-17H2,1-4H3/b21-5+
InChIKeyZMIMYHNNDUXSFP-IGCPIRJNSA-N
XLogP5.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-benzyl-4-methyl-N-[(E)-1-pyridin-2-yl-2-trimethylsilylethenyl]benzenesulfonamide
CID 101172642
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
N-benzyl-4-methyl-N-[1-(6-oxocyclohexen-1-yl)ethenyl]benzenesulfonamide
CID 10861853
N-benzyl-N-[(Z)-2-[dimethyl(phenyl)silyl]but-2-enyl]-4-methylbenzenesulfonamide
CID 10551502
(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-benzyl-N-(4-methylphenyl)sulfonylcarbamate
CID 3355400
N-benzyl-4-methyl-N-[(E)-5-phenylundec-4-en-4-yl]benzenesulfonamide
CID 134922780
N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide
CID 71530826
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide (CID 72736960) is N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide is C/C=C(\N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)P1(=O)OCC(C)(C)CO1.
What is the InChIKey of N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide?
The InChIKey is ZMIMYHNNDUXSFP-IGCPIRJNSA-N. The full InChI is InChI=1S/C22H28NO5PS/c1-5-21(29(24)27-16-22(3,4)17-28-29)23(15-19-9-7-6-8-10-19)30(25,26)20-13-11-18(2)12-14-20/h5-14H,15-17H2,1-4H3/b21-5+.
What are the key properties of N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide has a molecular weight of 449.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 72736960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).