N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide

C16H25NO3S — CID 135064952

IUPACN-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCCCCCC1OC1CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-3-4-5-6-7-15-16(20-15)12-17-21(18,19)14-10-8-13(2)9-11-14/h8-11,15-17H,3-7,12H2,1-2H3
InChIKeyMIMGROFZAARBOO-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.01
Rot. Bonds9

About N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide

N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 135064952) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID135064952
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCCCCCC1OC1CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-3-4-5-6-7-15-16(20-15)12-17-21(18,19)14-10-8-13(2)9-11-14/h8-11,15-17H,3-7,12H2,1-2H3
InChIKeyMIMGROFZAARBOO-UHFFFAOYSA-N
XLogP3.01
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
CID 15316045
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381
4-hexyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 84556939
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 10398836
methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
CID 58132126
2-hexyl-3-pentadecyloxirane
CID 21447526
N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10455650
4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
CID 10789691
4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 47190253
4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102177713
4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147

Frequently Asked Questions

What is the IUPAC name of N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide (CID 135064952) is N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide is CCCCCCC1OC1CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is MIMGROFZAARBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-4-5-6-7-15-16(20-15)12-17-21(18,19)14-10-8-13(2)9-11-14/h8-11,15-17H,3-7,12H2,1-2H3.
What are the key properties of N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide?
N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135064952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).