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

C23H23NO4S2 — CID 25047599

IUPACN-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILES[2H][C@]1([S@](=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)O[C@H]1CCc1ccccc1
InChIInChI=1S/C23H23NO4S2/c1-18-12-15-21(16-13-18)30(26,27)24-29(25,20-10-6-3-7-11-20)23-22(28-23)17-14-19-8-4-2-5-9-19/h2-13,15-16,22-23H,14,17H2,1H3/t22-,23+,29-/m0/s1/i23D
InChIKeyWAJHCEPRHHSQBC-DVGFVIGCSA-N
MW442.58 g/mol
LogP4.57
Rot. Bonds7

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

N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 25047599) has the molecular formula C23H23NO4S2 and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID25047599
Molecular FormulaC23H23NO4S2
Molecular Weight442.58 g/mol
Exact Mass442.11
IUPAC NameN-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILES[2H][C@]1([S@](=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)O[C@H]1CCc1ccccc1
InChIInChI=1S/C23H23NO4S2/c1-18-12-15-21(16-13-18)30(26,27)24-29(25,20-10-6-3-7-11-20)23-22(28-23)17-14-19-8-4-2-5-9-19/h2-13,15-16,22-23H,14,17H2,1H3/t22-,23+,29-/m0/s1/i23D
InChIKeyWAJHCEPRHHSQBC-DVGFVIGCSA-N
XLogP4.57
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 11121041
4-methyl-N-[oxo-phenyl-[(E)-5-phenylpent-2-en-2-yl]-λ6-sulfanylidene]benzenesulfonamide
CID 134933102
4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 15890169
4-methyl-N-[(2S)-4-phenylbutan-2-yl]iminobenzenesulfonamide
CID 10935998
N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391
N-[2-(diethylamino)ethyl-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101212834
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
N-methyl-N-(2-methylphenyl)-N'-(4-methylphenyl)sulfonyl-2-phenylethanimidamide
CID 134847359
N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10474967

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 25047599) is N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is [2H][C@]1([S@](=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)O[C@H]1CCc1ccccc1.
What is the InChIKey of N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is WAJHCEPRHHSQBC-DVGFVIGCSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-18-12-15-21(16-13-18)30(26,27)24-29(25,20-10-6-3-7-11-20)23-22(28-23)17-14-19-8-4-2-5-9-19/h2-13,15-16,22-23H,14,17H2,1H3/t22-,23+,29-/m0/s1/i23D.
What are the key properties of N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 442.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 25047599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).