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

C19H23NO4S2 — CID 10810595

IUPACN-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCCC[C@H]1O[C@@H]1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H23NO4S2/c1-3-4-10-18-19(24-18)25(21,16-8-6-5-7-9-16)20-26(22,23)17-13-11-15(2)12-14-17/h5-9,11-14,18-19H,3-4,10H2,1-2H3/t18-,19-,25?/m1/s1
InChIKeyODKKRBOZFMGAHS-CKPMZPGQSA-N
MW393.53 g/mol
LogP4.13
Rot. Bonds7

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

N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 10810595) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID10810595
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC NameN-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCCC[C@H]1O[C@@H]1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H23NO4S2/c1-3-4-10-18-19(24-18)25(21,16-8-6-5-7-9-16)20-26(22,23)17-13-11-15(2)12-14-17/h5-9,11-14,18-19H,3-4,10H2,1-2H3/t18-,19-,25?/m1/s1
InChIKeyODKKRBOZFMGAHS-CKPMZPGQSA-N
XLogP4.13
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-1,3-di[(4-methylphenyl)sulfonyl]propan-2-ol
CID 2740216
1-methyl-4-[(E)-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-1-yn-3-yl]oxyethenyl]sulfonylbenzene
CID 46887408
N-[ethyl(phenyl)-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 290020
N-[ethyl(phenyl)-lambda~4~-sulfanylidene]-4-methylbenzenesulfonamide
CID 9583263
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
1,3-Bis-(toluene-4-sulfonyl)-propan-2-one
CID 4098479
N-[isopropyl(phenyl)-lambda~4~-sulfanylidene]-4-methylbenzenesulfonamide
CID 5928293
4-methyl-N-[phenyl(propan-2-yl)-lambda4-sulfanylidene]benzenesulfonamide
CID 264704

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 10810595) is N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is CCCC[C@H]1O[C@@H]1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is ODKKRBOZFMGAHS-CKPMZPGQSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-3-4-10-18-19(24-18)25(21,16-8-6-5-7-9-16)20-26(22,23)17-13-11-15(2)12-14-17/h5-9,11-14,18-19H,3-4,10H2,1-2H3/t18-,19-,25?/m1/s1.
What are the key properties of N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 393.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10810595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).