4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane

C13H17Br2NO3S — CID 80708119

IUPAC4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCOC(C)C2)cc1Br
InChIInChI=1S/C13H17Br2NO3S/c1-9-6-12(15)13(7-11(9)14)20(17,18)16-4-3-5-19-10(2)8-16/h6-7,10H,3-5,8H2,1-2H3
InChIKeyKFHBUQUHAUCLDZ-UHFFFAOYSA-N
MW427.16 g/mol
LogP3.32
Rot. Bonds2

About 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane

4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane (PubChem CID 80708119) has the molecular formula C13H17Br2NO3S and a molecular weight of 427.16 g/mol. Its IUPAC name is 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
PubChem CID80708119
Molecular FormulaC13H17Br2NO3S
Molecular Weight427.16 g/mol
Exact Mass424.93
IUPAC Name4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCOC(C)C2)cc1Br
InChIInChI=1S/C13H17Br2NO3S/c1-9-6-12(15)13(7-11(9)14)20(17,18)16-4-3-5-19-10(2)8-16/h6-7,10H,3-5,8H2,1-2H3
InChIKeyKFHBUQUHAUCLDZ-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,6R)-4-(2,5-dibromo-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 103931355
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81320361
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 62967481
4-(2,4-dimethylphenyl)sulfonyl-2-methylmorpholine
CID 51294935
4-(2-bromo-4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 47257439
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 103077465
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81326731

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane?
The IUPAC name of 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane (CID 80708119) is 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane is Cc1cc(Br)c(S(=O)(=O)N2CCCOC(C)C2)cc1Br.
What is the InChIKey of 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane?
The InChIKey is KFHBUQUHAUCLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3S/c1-9-6-12(15)13(7-11(9)14)20(17,18)16-4-3-5-19-10(2)8-16/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane?
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane has a molecular weight of 427.16 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane is sourced from PubChem (CID 80708119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).