N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide

C21H25NO4S2 — CID 10693400

IUPACN-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@H]2O[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C21H25NO4S2/c1-16-12-14-19(15-13-16)28(24,25)22-27(23,18-10-6-3-7-11-18)21-20(26-21)17-8-4-2-5-9-17/h3,6-7,10-15,17,20-21H,2,4-5,8-9H2,1H3/t20-,21-,27?/m1/s1
InChIKeyWMWOEZOGQZBGRX-NLDIKOHWSA-N
MW419.57 g/mol
LogP4.52
Rot. Bonds5

About N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 10693400) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID10693400
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC NameN-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@H]2O[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C21H25NO4S2/c1-16-12-14-19(15-13-16)28(24,25)22-27(23,18-10-6-3-7-11-18)21-20(26-21)17-8-4-2-5-9-17/h3,6-7,10-15,17,20-21H,2,4-5,8-9H2,1H3/t20-,21-,27?/m1/s1
InChIKeyWMWOEZOGQZBGRX-NLDIKOHWSA-N
XLogP4.52
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.52
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

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
4-methyl-N-[oxo-phenyl-[(2R,3R)-3-(2-phenylethyl)oxiran-2-yl]-lambda6-sulfanylidene]benzenesulfonamide
CID 10599288
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
[4-(Benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 102600722
(1Z,3R,4R)-3-methyl-4-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-1-phenylhexa-1,5-dien-1-olate
CID 134882418
(2Z,4S,5R)-5-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]-4-phenylhepta-2,6-dien-2-olate
CID 134882655
[(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate
CID 134884602
[(3R,4R)-4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 134886653
[(3S,4R)-4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 134886828
cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate
CID 134917350

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide (CID 10693400) is N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)[C@H]2O[C@@H]2C2CCCCC2)cc1.
What is the InChIKey of N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is WMWOEZOGQZBGRX-NLDIKOHWSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-16-12-14-19(15-13-16)28(24,25)22-27(23,18-10-6-3-7-11-18)21-20(26-21)17-8-4-2-5-9-17/h3,6-7,10-15,17,20-21H,2,4-5,8-9H2,1H3/t20-,21-,27?/m1/s1.
What are the key properties of N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 419.57 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-3-cyclohexyloxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10693400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).