(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C19H19Cl2NO3S — CID 100960970

IUPAC(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CCl)[C@@](Cl)(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H19Cl2NO3S/c1-14-7-9-17(10-8-14)26(24,25)22-13-16(12-20)19(21,18(22)23)11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-,19+/m1/s1
InChIKeyGCHXPPWXAYFLPX-APWZRJJASA-N
MW412.34 g/mol
LogP3.60
Rot. Bonds5

About (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 100960970) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID100960970
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Name(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CCl)[C@@](Cl)(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H19Cl2NO3S/c1-14-7-9-17(10-8-14)26(24,25)22-13-16(12-20)19(21,18(22)23)11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-,19+/m1/s1
InChIKeyGCHXPPWXAYFLPX-APWZRJJASA-N
XLogP3.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15449537
4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10832806
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
2-benzyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydroimidazole
CID 53483626
3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 23628773
(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101020823
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidin-2-one
CID 15418830
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
(4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one
CID 102209180

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 100960970) is (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C[C@@H](CCl)[C@@](Cl)(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is GCHXPPWXAYFLPX-APWZRJJASA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c1-14-7-9-17(10-8-14)26(24,25)22-13-16(12-20)19(21,18(22)23)11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-,19+/m1/s1.
What are the key properties of (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 412.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 100960970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).