1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane

C15H22BrNO2S — CID 91670160

IUPAC1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane
SMILESCc1cc(C)c(S(=O)(=O)N2CCCCCC2)c(C)c1Br
InChIInChI=1S/C15H22BrNO2S/c1-11-10-12(2)15(13(3)14(11)16)20(18,19)17-8-6-4-5-7-9-17/h10H,4-9H2,1-3H3
InChIKeyYFNWDQKPVYOXRH-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.94
Rot. Bonds2

About 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane

1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane (PubChem CID 91670160) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane
PubChem CID91670160
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane
SMILESCc1cc(C)c(S(=O)(=O)N2CCCCCC2)c(C)c1Br
InChIInChI=1S/C15H22BrNO2S/c1-11-10-12(2)15(13(3)14(11)16)20(18,19)17-8-6-4-5-7-9-17/h10H,4-9H2,1-3H3
InChIKeyYFNWDQKPVYOXRH-UHFFFAOYSA-N
XLogP3.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-2,4,6-trimethylphenyl)sulfonylmorpholine
CID 7731309
1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184063
1-(4-methoxy-2,6-dimethylphenyl)sulfonylazepane
CID 47173260
[4-(azocan-1-ylsulfonyl)-3,5-dimethylphenyl]hydrazine
CID 107327752
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-(3-bromo-2,4,6-trimethylphenyl)sulfonyl-2-phenyl-4,5-dihydroimidazole
CID 91669838
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline
CID 43257095
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium
CID 7406129
1-(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylpyrrolidine
CID 2805381
3-bromo-N-cyclohexyl-N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 91670159
1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane
CID 39845585

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane?
The IUPAC name of 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane (CID 91670160) is 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane?
The canonical SMILES for 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane is Cc1cc(C)c(S(=O)(=O)N2CCCCCC2)c(C)c1Br.
What is the InChIKey of 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane?
The InChIKey is YFNWDQKPVYOXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-11-10-12(2)15(13(3)14(11)16)20(18,19)17-8-6-4-5-7-9-17/h10H,4-9H2,1-3H3.
What are the key properties of 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane?
1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane has a molecular weight of 360.32 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane is sourced from PubChem (CID 91670160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).