1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane

C13H18Br2N2O2S — CID 56541645

IUPAC1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C13H18Br2N2O2S/c1-2-16-6-3-7-17(9-8-16)20(18,19)13-10-11(14)4-5-12(13)15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyXXKHRIKZGOGCML-UHFFFAOYSA-N
MW426.17 g/mol
LogP2.93
Rot. Bonds3

About 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane

1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane (PubChem CID 56541645) has the molecular formula C13H18Br2N2O2S and a molecular weight of 426.17 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane
PubChem CID56541645
Molecular FormulaC13H18Br2N2O2S
Molecular Weight426.17 g/mol
Exact Mass423.95
IUPAC Name1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C13H18Br2N2O2S/c1-2-16-6-3-7-17(9-8-16)20(18,19)13-10-11(14)4-5-12(13)15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyXXKHRIKZGOGCML-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine
CID 80675604
1-(2,5-dibromophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 60640129
1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine
CID 47306024
4-(2,5-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 52865075
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164
1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
CID 56541578
2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309889
1-(2,5-dibromophenyl)sulfonylpiperidin-4-ol
CID 43394309
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone
CID 63846251
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane?
The IUPAC name of 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane (CID 56541645) is 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane?
The canonical SMILES for 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane is CCN1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1.
What is the InChIKey of 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane?
The InChIKey is XXKHRIKZGOGCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2S/c1-2-16-6-3-7-17(9-8-16)20(18,19)13-10-11(14)4-5-12(13)15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane?
1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane has a molecular weight of 426.17 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane is sourced from PubChem (CID 56541645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).