4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide

C23H31NO4S2 — CID 10789691

IUPAC4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
SMILESCCCCCCCC[C@H]1O[C@@H]1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H31NO4S2/c1-3-4-5-6-7-11-14-22-23(28-22)29(25,20-12-9-8-10-13-20)24-30(26,27)21-17-15-19(2)16-18-21/h8-10,12-13,15-18,22-23H,3-7,11,14H2,1-2H3/t22-,23-,29?/m1/s1
InChIKeyAKRNTNNSSLISPU-JEVJGCHESA-N
MW449.64 g/mol
LogP5.69
Rot. Bonds11

About 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 10789691) has the molecular formula C23H31NO4S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
PubChem CID10789691
Molecular FormulaC23H31NO4S2
Molecular Weight449.64 g/mol
Exact Mass449.17
IUPAC Name4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
SMILESCCCCCCCC[C@H]1O[C@@H]1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H31NO4S2/c1-3-4-5-6-7-11-14-22-23(28-22)29(25,20-12-9-8-10-13-20)24-30(26,27)21-17-15-19(2)16-18-21/h8-10,12-13,15-18,22-23H,3-7,11,14H2,1-2H3/t22-,23-,29?/m1/s1
InChIKeyAKRNTNNSSLISPU-JEVJGCHESA-N
XLogP5.69
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide with MolForge

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Related Compounds

N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10455650
(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
CID 15316045
N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 25047599
4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide
CID 10668295
N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide
CID 135064952
N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide
CID 10766445
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
(2R,3R)-2-(benzenesulfonyl)-3-propyloxirane
CID 14532898
4-methyl-N-[oxo-phenyl-(2-phenyl-1-trimethylsilylhexyl)-λ6-sulfanylidene]benzenesulfonamide
CID 10697470
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
CID 87491610
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide (CID 10789691) is 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide is CCCCCCCC[C@H]1O[C@@H]1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is AKRNTNNSSLISPU-JEVJGCHESA-N. The full InChI is InChI=1S/C23H31NO4S2/c1-3-4-5-6-7-11-14-22-23(28-22)29(25,20-12-9-8-10-13-20)24-30(26,27)21-17-15-19(2)16-18-21/h8-10,12-13,15-18,22-23H,3-7,11,14H2,1-2H3/t22-,23-,29?/m1/s1.
What are the key properties of 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 449.64 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 10789691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).