1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane

C12H17BrN2O2S — CID 2468104

IUPAC1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-14-7-4-8-15(10-9-14)18(16,17)12-6-3-2-5-11(12)13/h2-3,5-6H,4,7-10H2,1H3
InChIKeyYECLKOQTKQITMA-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.78
Rot. Bonds2

About 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane

1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane (PubChem CID 2468104) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
PubChem CID2468104
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-14-7-4-8-15(10-9-14)18(16,17)12-6-3-2-5-11(12)13/h2-3,5-6H,4,7-10H2,1H3
InChIKeyYECLKOQTKQITMA-UHFFFAOYSA-N
XLogP1.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343646
1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350610
4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3858856
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 3819879
1-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 28973443
1-(2-bromophenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922388
4-(2-bromophenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 54975760
N-methyl-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 62148456
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 113349608
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
2-bromo-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 78910879

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane (CID 2468104) is 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane is CN1CCCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane?
The InChIKey is YECLKOQTKQITMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-14-7-4-8-15(10-9-14)18(16,17)12-6-3-2-5-11(12)13/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane?
1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane has a molecular weight of 333.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane is sourced from PubChem (CID 2468104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).