1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane

C15H19BrN4O3S2 — CID 133375031

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane
SMILESCCOc1cncc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)n1
InChIInChI=1S/C15H19BrN4O3S2/c1-2-23-14-11-17-10-13(18-14)19-6-3-7-20(9-8-19)25(21,22)15-5-4-12(16)24-15/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyZBSFHABTYBUETN-UHFFFAOYSA-N
MW447.38 g/mol
LogP2.60
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane

1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane (PubChem CID 133375031) has the molecular formula C15H19BrN4O3S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane
PubChem CID133375031
Molecular FormulaC15H19BrN4O3S2
Molecular Weight447.38 g/mol
Exact Mass446.01
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane
SMILESCCOc1cncc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)n1
InChIInChI=1S/C15H19BrN4O3S2/c1-2-23-14-11-17-10-13(18-14)19-6-3-7-20(9-8-19)25(21,22)15-5-4-12(16)24-15/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyZBSFHABTYBUETN-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335073
1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane
CID 133421035
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332434
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133383652
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine
CID 133351705
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
cyclopropyl-[4-(6-ethoxypyrazin-2-yl)-1,4-diazepan-1-yl]methanone
CID 133499195
2-(4-bromopiperidin-1-yl)-6-ethoxypyrazine
CID 80674111
1-(5-bromothiophen-2-yl)sulfonyl-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine
CID 19684967
1-(5-bromothiophen-2-yl)sulfonyl-3-ethoxypiperidine
CID 54990170

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane (CID 133375031) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane is CCOc1cncc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)n1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane?
The InChIKey is ZBSFHABTYBUETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3S2/c1-2-23-14-11-17-10-13(18-14)19-6-3-7-20(9-8-19)25(21,22)15-5-4-12(16)24-15/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane?
1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane has a molecular weight of 447.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane is sourced from PubChem (CID 133375031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).