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

C12H13Cl2NO3S — CID 101020823

IUPAC(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CCl)[C@H](Cl)C2=O)cc1
InChIInChI=1S/C12H13Cl2NO3S/c1-8-2-4-10(5-3-8)19(17,18)15-7-9(6-13)11(14)12(15)16/h2-5,9,11H,6-7H2,1H3/t9-,11+/m1/s1
InChIKeyHJDAPJPBYOSUBE-KOLCDFICSA-N
MW322.21 g/mol
LogP1.99
Rot. Bonds3

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

(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 101020823) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is (3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID101020823
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](CCl)[C@H](Cl)C2=O)cc1
InChIInChI=1S/C12H13Cl2NO3S/c1-8-2-4-10(5-3-8)19(17,18)15-7-9(6-13)11(14)12(15)16/h2-5,9,11H,6-7H2,1H3/t9-,11+/m1/s1
InChIKeyHJDAPJPBYOSUBE-KOLCDFICSA-N
XLogP1.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.99
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

3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 23628773
3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one
CID 102172426
(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101003111
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 72829703
trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride
CID 110191794
(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 100960970
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10832806
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
5-(azidomethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10266556
(3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 134946197
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 101020823) is (3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C[C@@H](CCl)[C@H](Cl)C2=O)cc1.
What is the InChIKey of (3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is HJDAPJPBYOSUBE-KOLCDFICSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-8-2-4-10(5-3-8)19(17,18)15-7-9(6-13)11(14)12(15)16/h2-5,9,11H,6-7H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 322.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 101020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).