(4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C21H29Cl2NO3S2 — CID 102398654

IUPAC(4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCCCC[C@@H]1[C@@H](SC2CCCCC2)N(S(=O)(=O)c2ccc(C)cc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C21H29Cl2NO3S2/c1-3-4-10-18-19(28-16-8-6-5-7-9-16)24(20(25)21(18,22)23)29(26,27)17-13-11-15(2)12-14-17/h11-14,16,18-19H,3-10H2,1-2H3/t18-,19-/m1/s1
InChIKeyYTHJNPIQBUPMNG-RTBURBONSA-N
MW478.51 g/mol
LogP5.90
Rot. Bonds7

About (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

(4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 102398654) has the molecular formula C21H29Cl2NO3S2 and a molecular weight of 478.51 g/mol. Its IUPAC name is (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID102398654
Molecular FormulaC21H29Cl2NO3S2
Molecular Weight478.51 g/mol
Exact Mass477.10
IUPAC Name(4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCCCC[C@@H]1[C@@H](SC2CCCCC2)N(S(=O)(=O)c2ccc(C)cc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C21H29Cl2NO3S2/c1-3-4-10-18-19(28-16-8-6-5-7-9-16)24(20(25)21(18,22)23)29(26,27)17-13-11-15(2)12-14-17/h11-14,16,18-19H,3-10H2,1-2H3/t18-,19-/m1/s1
InChIKeyYTHJNPIQBUPMNG-RTBURBONSA-N
XLogP5.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one
CID 134919162
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
(4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one
CID 102209180
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 101156306
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 102398654) is (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is CCCC[C@@H]1[C@@H](SC2CCCCC2)N(S(=O)(=O)c2ccc(C)cc2)C(=O)C1(Cl)Cl.
What is the InChIKey of (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is YTHJNPIQBUPMNG-RTBURBONSA-N. The full InChI is InChI=1S/C21H29Cl2NO3S2/c1-3-4-10-18-19(28-16-8-6-5-7-9-16)24(20(25)21(18,22)23)29(26,27)17-13-11-15(2)12-14-17/h11-14,16,18-19H,3-10H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 478.51 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 102398654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).