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

C15H21BrClNO2S — CID 114363626

IUPAC1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCCC(C)CC2)c1Br
InChIInChI=1S/C15H21BrClNO2S/c1-11-4-3-6-18(7-5-11)21(19,20)14-9-13(10-17)8-12(2)15(14)16/h8-9,11H,3-7,10H2,1-2H3
InChIKeyGWCVZPSSMBJYFX-UHFFFAOYSA-N
MW394.76 g/mol
LogP4.31
Rot. Bonds3

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

1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane (PubChem CID 114363626) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane.

Molecular Properties

Compound Name1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane
PubChem CID114363626
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCCC(C)CC2)c1Br
InChIInChI=1S/C15H21BrClNO2S/c1-11-4-3-6-18(7-5-11)21(19,20)14-9-13(10-17)8-12(2)15(14)16/h8-9,11H,3-7,10H2,1-2H3
InChIKeyGWCVZPSSMBJYFX-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,4-dimethylpiperidine
CID 114363469
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-3,3-dimethylpiperidine
CID 114363641
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine
CID 114363666
[4-bromo-3-(4-ethylpiperidin-1-yl)sulfonyl-5-methylphenyl]methanamine
CID 114364518
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
CID 81488201
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 114363719
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
CID 62044969
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
5-bromo-N-ethyl-3-(4-methylazepan-1-yl)sulfonylpyridin-2-amine
CID 63626897
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083
[3-methyl-4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 106996541

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane?
The IUPAC name of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane (CID 114363626) is 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane.
What is the SMILES notation for 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane?
The canonical SMILES for 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane is Cc1cc(CCl)cc(S(=O)(=O)N2CCCC(C)CC2)c1Br.
What is the InChIKey of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane?
The InChIKey is GWCVZPSSMBJYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-11-4-3-6-18(7-5-11)21(19,20)14-9-13(10-17)8-12(2)15(14)16/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane?
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane has a molecular weight of 394.76 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane is sourced from PubChem (CID 114363626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).