4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine

C14H20BrClN2O2S — CID 81480971

IUPAC4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C14H20BrClN2O2S/c1-10-9-18(5-4-17(10)3)21(19,20)14-7-12(8-16)6-13(15)11(14)2/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyUGWGFAQTIOHZHS-UHFFFAOYSA-N
MW395.75 g/mol
LogP2.82
Rot. Bonds3

About 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine

4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine (PubChem CID 81480971) has the molecular formula C14H20BrClN2O2S and a molecular weight of 395.75 g/mol. Its IUPAC name is 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine.

Molecular Properties

Compound Name4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine
PubChem CID81480971
Molecular FormulaC14H20BrClN2O2S
Molecular Weight395.75 g/mol
Exact Mass394.01
IUPAC Name4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C14H20BrClN2O2S/c1-10-9-18(5-4-17(10)3)21(19,20)14-7-12(8-16)6-13(15)11(14)2/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyUGWGFAQTIOHZHS-UHFFFAOYSA-N
XLogP2.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 52.82
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

(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961513
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
CID 81488201
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083
4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline
CID 106491777
[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine
CID 81481721
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81488130
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane
CID 114363626
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
CID 81480778
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine?
The IUPAC name of 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine (CID 81480971) is 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine.
What is the SMILES notation for 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine?
The canonical SMILES for 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine is Cc1c(Br)cc(CCl)cc1S(=O)(=O)N1CCN(C)C(C)C1.
What is the InChIKey of 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine?
The InChIKey is UGWGFAQTIOHZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O2S/c1-10-9-18(5-4-17(10)3)21(19,20)14-7-12(8-16)6-13(15)11(14)2/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine?
4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine has a molecular weight of 395.75 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine is sourced from PubChem (CID 81480971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).