N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine

C25H28NO3PS — CID 123625875

IUPACN-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine
SMILESCCCCCC(=NP(=O)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28NO3PS/c1-3-4-7-16-25(31(28,29)24-19-17-21(2)18-20-24)26-30(27,22-12-8-5-9-13-22)23-14-10-6-11-15-23/h5-6,8-15,17-20H,3-4,7,16H2,1-2H3
InChIKeyRGWIQJUFBGWLPN-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.68
Rot. Bonds8

About N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine

N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine (PubChem CID 123625875) has the molecular formula C25H28NO3PS and a molecular weight of 453.54 g/mol. Its IUPAC name is N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine.

Molecular Properties

Compound NameN-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine
PubChem CID123625875
Molecular FormulaC25H28NO3PS
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC NameN-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine
SMILESCCCCCC(=NP(=O)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H28NO3PS/c1-3-4-7-16-25(31(28,29)24-19-17-21(2)18-20-24)26-30(27,22-12-8-5-9-13-22)23-14-10-6-11-15-23/h5-6,8-15,17-20H,3-4,7,16H2,1-2H3
InChIKeyRGWIQJUFBGWLPN-UHFFFAOYSA-N
XLogP5.68
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol
CID 101184791
N-[(Z)-[(2E)-2-hydroxyimino-1-phenyldecylidene]amino]-4-methylbenzenesulfonamide
CID 135699585
hexanoic acid;1,4-xylene
CID 23205671
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene
CID 86049180
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
CID 87491610
dimethyl-[(Z)-1-(4-methylphenyl)sulfonyloct-1-en-2-yl]-phenylsilane
CID 135057520
N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)hexanimidamide
CID 75168284
1-(4-methylphenyl)sulfonyl-1-methylsulfanyltridecan-2-one
CID 12957087
benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
CID 91521840
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
N-benzyl-4-methyl-N-[(E)-5-phenylundec-4-en-4-yl]benzenesulfonamide
CID 134922780

Frequently Asked Questions

What is the IUPAC name of N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine?
The IUPAC name of N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine (CID 123625875) is N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine.
What is the SMILES notation for N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine?
The canonical SMILES for N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine is CCCCCC(=NP(=O)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine?
The InChIKey is RGWIQJUFBGWLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO3PS/c1-3-4-7-16-25(31(28,29)24-19-17-21(2)18-20-24)26-30(27,22-12-8-5-9-13-22)23-14-10-6-11-15-23/h5-6,8-15,17-20H,3-4,7,16H2,1-2H3.
What are the key properties of N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine?
N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine has a molecular weight of 453.54 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine is sourced from PubChem (CID 123625875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).