N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C22H29NO4S2 — CID 10455650

IUPACN-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCCCCCC[C@@H]1O[C@@H]1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H29NO4S2/c1-3-4-5-6-10-13-21-22(27-21)28(24,19-11-8-7-9-12-19)23-29(25,26)20-16-14-18(2)15-17-20/h7-9,11-12,14-17,21-22H,3-6,10,13H2,1-2H3/t21-,22+,28?/m0/s1
InChIKeyNUAWSRUIIACSIX-BBCCDPPWSA-N
MW435.61 g/mol
LogP5.30
Rot. Bonds10

About N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 10455650) has the molecular formula C22H29NO4S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID10455650
Molecular FormulaC22H29NO4S2
Molecular Weight435.61 g/mol
Exact Mass435.15
IUPAC NameN-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCCCCCC[C@@H]1O[C@@H]1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H29NO4S2/c1-3-4-5-6-10-13-21-22(27-21)28(24,19-11-8-7-9-12-19)23-29(25,26)20-16-14-18(2)15-17-20/h7-9,11-12,14-17,21-22H,3-6,10,13H2,1-2H3/t21-,22+,28?/m0/s1
InChIKeyNUAWSRUIIACSIX-BBCCDPPWSA-N
XLogP5.30
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.30
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 N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
CID 10789691
(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 N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 10455650) is N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is CCCCCCC[C@@H]1O[C@@H]1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is NUAWSRUIIACSIX-BBCCDPPWSA-N. The full InChI is InChI=1S/C22H29NO4S2/c1-3-4-5-6-10-13-21-22(27-21)28(24,19-11-8-7-9-12-19)23-29(25,26)20-16-14-18(2)15-17-20/h7-9,11-12,14-17,21-22H,3-6,10,13H2,1-2H3/t21-,22+,28?/m0/s1.
What are the key properties of N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 435.61 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10455650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).