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

C18H24Cl3NO3S — CID 15449537

IUPAC(3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCCCCC(Cl)C[C@@]1(Cl)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1CCl
InChIInChI=1S/C18H24Cl3NO3S/c1-3-4-5-15(20)10-18(21)14(11-19)12-22(17(18)23)26(24,25)16-8-6-13(2)7-9-16/h6-9,14-15H,3-5,10-12H2,1-2H3/t14-,15?,18-/m0/s1
InChIKeyXUZZFVVLPHEBNT-RARQCXRASA-N
MW440.82 g/mol
LogP4.55
Rot. Bonds8

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

(3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 15449537) has the molecular formula C18H24Cl3NO3S and a molecular weight of 440.82 g/mol. Its IUPAC name is (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID15449537
Molecular FormulaC18H24Cl3NO3S
Molecular Weight440.82 g/mol
Exact Mass439.05
IUPAC Name(3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCCCCC(Cl)C[C@@]1(Cl)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1CCl
InChIInChI=1S/C18H24Cl3NO3S/c1-3-4-5-15(20)10-18(21)14(11-19)12-22(17(18)23)26(24,25)16-8-6-13(2)7-9-16/h6-9,14-15H,3-5,10-12H2,1-2H3/t14-,15?,18-/m0/s1
InChIKeyXUZZFVVLPHEBNT-RARQCXRASA-N
XLogP4.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.82
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 100960970
4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10832806
(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101020823
3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 23628773
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500
1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one
CID 10642745
1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride
CID 10905200
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-6-pentyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233236
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 15449537) is (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is CCCCC(Cl)C[C@@]1(Cl)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1CCl.
What is the InChIKey of (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is XUZZFVVLPHEBNT-RARQCXRASA-N. The full InChI is InChI=1S/C18H24Cl3NO3S/c1-3-4-5-15(20)10-18(21)14(11-19)12-22(17(18)23)26(24,25)16-8-6-13(2)7-9-16/h6-9,14-15H,3-5,10-12H2,1-2H3/t14-,15?,18-/m0/s1.
What are the key properties of (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 440.82 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 15449537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).