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

C15H18BrFN4O2S2 — CID 133421035

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane
SMILESCCc1ncnc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1F
InChIInChI=1S/C15H18BrFN4O2S2/c1-2-11-14(17)15(19-10-18-11)20-6-3-7-21(9-8-20)25(22,23)13-5-4-12(16)24-13/h4-5,10H,2-3,6-9H2,1H3
InChIKeyXWUXNBDJPJARTN-UHFFFAOYSA-N
MW449.37 g/mol
LogP2.90
Rot. Bonds4

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

1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane (PubChem CID 133421035) has the molecular formula C15H18BrFN4O2S2 and a molecular weight of 449.37 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane
PubChem CID133421035
Molecular FormulaC15H18BrFN4O2S2
Molecular Weight449.37 g/mol
Exact Mass448.00
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane
SMILESCCc1ncnc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1F
InChIInChI=1S/C15H18BrFN4O2S2/c1-2-11-14(17)15(19-10-18-11)20-6-3-7-21(9-8-20)25(22,23)13-5-4-12(16)24-13/h4-5,10H,2-3,6-9H2,1H3
InChIKeyXWUXNBDJPJARTN-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane with MolForge

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane
CID 133375031
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
4-ethyl-5-fluoro-6-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 133418605
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine
CID 133416420
6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-7H-purine
CID 39034239
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335073
1-(5-bromothiophen-2-yl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2018945
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133383652
1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-one
CID 106832557

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane (CID 133421035) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane is CCc1ncnc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1F.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane?
The InChIKey is XWUXNBDJPJARTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN4O2S2/c1-2-11-14(17)15(19-10-18-11)20-6-3-7-21(9-8-20)25(22,23)13-5-4-12(16)24-13/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane?
1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane has a molecular weight of 449.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 133421035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).