methyl N-(4-methylphenyl)sulfonylpentanimidate

C13H19NO3S — CID 74988744

IUPACmethyl N-(4-methylphenyl)sulfonylpentanimidate
SMILESCCCCC(=NS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H19NO3S/c1-4-5-6-13(17-3)14-18(15,16)12-9-7-11(2)8-10-12/h7-10H,4-6H2,1-3H3
InChIKeyCYRUKLFNVDTKBL-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.92
Rot. Bonds5

About methyl N-(4-methylphenyl)sulfonylpentanimidate

methyl N-(4-methylphenyl)sulfonylpentanimidate (PubChem CID 74988744) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl N-(4-methylphenyl)sulfonylpentanimidate.

Molecular Properties

Compound Namemethyl N-(4-methylphenyl)sulfonylpentanimidate
PubChem CID74988744
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl N-(4-methylphenyl)sulfonylpentanimidate
SMILESCCCCC(=NS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H19NO3S/c1-4-5-6-13(17-3)14-18(15,16)12-9-7-11(2)8-10-12/h7-10H,4-6H2,1-3H3
InChIKeyCYRUKLFNVDTKBL-UHFFFAOYSA-N
XLogP2.92
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)hexanimidamide
CID 75168284
ethyl (1E,2E)-2-(1-bromo-2-oxo-2-phenylethylidene)-N-(4-methylphenyl)sulfonylhexanimidate
CID 16664069
N,N-diethyl-N'-(4-methylphenyl)sulfonyldodecanimidamide
CID 14580436
ethyl N-(2,6-dimethylphenyl)-N'-(4-methylphenyl)sulfonylcarbamimidate
CID 138975302
methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate
CID 173087347
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 138973154
(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate
CID 6195846
methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-methylphenyl)sulfonylpentanimidate?
The IUPAC name of methyl N-(4-methylphenyl)sulfonylpentanimidate (CID 74988744) is methyl N-(4-methylphenyl)sulfonylpentanimidate.
What is the SMILES notation for methyl N-(4-methylphenyl)sulfonylpentanimidate?
The canonical SMILES for methyl N-(4-methylphenyl)sulfonylpentanimidate is CCCCC(=NS(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of methyl N-(4-methylphenyl)sulfonylpentanimidate?
The InChIKey is CYRUKLFNVDTKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-5-6-13(17-3)14-18(15,16)12-9-7-11(2)8-10-12/h7-10H,4-6H2,1-3H3.
What are the key properties of methyl N-(4-methylphenyl)sulfonylpentanimidate?
methyl N-(4-methylphenyl)sulfonylpentanimidate has a molecular weight of 269.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methylphenyl)sulfonylpentanimidate is sourced from PubChem (CID 74988744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).