(2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine

C13H18ClIN2O2S — CID 89334298

IUPAC(2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(CI)c2)[C@@H](C)CN1
InChIInChI=1S/C13H18ClIN2O2S/c1-9-8-17(10(2)7-16-9)20(18,19)12-3-4-13(14)11(5-12)6-15/h3-5,9-10,16H,6-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyBQWOMRKYNWVVFF-ZJUUUORDSA-N
MW428.72 g/mol
LogP2.65
Rot. Bonds3

About (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine

(2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine (PubChem CID 89334298) has the molecular formula C13H18ClIN2O2S and a molecular weight of 428.72 g/mol. Its IUPAC name is (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine
PubChem CID89334298
Molecular FormulaC13H18ClIN2O2S
Molecular Weight428.72 g/mol
Exact Mass427.98
IUPAC Name(2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(CI)c2)[C@@H](C)CN1
InChIInChI=1S/C13H18ClIN2O2S/c1-9-8-17(10(2)7-16-9)20(18,19)12-3-4-13(14)11(5-12)6-15/h3-5,9-10,16H,6-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyBQWOMRKYNWVVFF-ZJUUUORDSA-N
XLogP2.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 64979870
2,5-dimethyl-1-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 64979716
1-(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-2,5-dimethylpiperazine
CID 64979887
[2-chloro-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenyl]methanol
CID 114551610
1-ethylsulfonyl-2,5-dimethylpiperazine
CID 64980469
2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 64980332
1-(4-bromo-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazine;hydrochloride
CID 120712878
(2S,5R)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonylpiperazine
CID 166595425
(2R)-1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716985
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,5-dimethylpiperazine
CID 64979833
4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 43544676
1-[2-chloro-4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 107091546

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine?
The IUPAC name of (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine (CID 89334298) is (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine.
What is the SMILES notation for (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine?
The canonical SMILES for (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine is C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(CI)c2)[C@@H](C)CN1.
What is the InChIKey of (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine?
The InChIKey is BQWOMRKYNWVVFF-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18ClIN2O2S/c1-9-8-17(10(2)7-16-9)20(18,19)12-3-4-13(14)11(5-12)6-15/h3-5,9-10,16H,6-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine?
(2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine has a molecular weight of 428.72 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[4-chloro-3-(iodomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine is sourced from PubChem (CID 89334298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).