4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide

C23H23NO4S2 — CID 10599288

IUPAC4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@H]2O[C@@H]2CCc2ccccc2)cc1
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?/m1/s1
InChIKeyWAJHCEPRHHSQBC-JEVJGCHESA-N
MW441.57 g/mol
LogP4.57
Rot. Bonds7

About 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide

4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide (PubChem CID 10599288) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide
PubChem CID10599288
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Name4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@H]2O[C@@H]2CCc2ccccc2)cc1
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?/m1/s1
InChIKeyWAJHCEPRHHSQBC-JEVJGCHESA-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 ≤ 500441.57
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

[5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-enyl] nitrate
CID 155539669
[4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-enyl] nitrate
CID 155548583
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
[(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate
CID 10526844
N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10693400
N-[[(2R,3R)-3-butyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10810595
N-[[(2R,3R)-3-heptyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10836646
(NE)-4-methyl-N-[phenyl(2-phenylethyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 12385012
[4-(Benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butyl]benzene
CID 15937235
[4-(Benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 102600722
(NZ)-4-methyl-N-[phenyl(1-phenylethyl)-lambda4-sulfanylidene]benzenesulfonamide
CID 134881547
(1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate
CID 134882418

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide (CID 10599288) is 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@H]2O[C@@H]2CCc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide?
The InChIKey is WAJHCEPRHHSQBC-JEVJGCHESA-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?/m1/s1.
What are the key properties of 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide has a molecular weight of 441.57 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 4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 10599288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).