[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

C16H16BrFN2O4S2 — CID 6737075

IUPAC[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1F
InChIInChI=1S/C16H16BrFN2O4S2/c1-24-13-3-2-11(10-12(13)18)16(21)19-6-8-20(9-7-19)26(22,23)15-5-4-14(17)25-15/h2-5,10H,6-9H2,1H3
InChIKeyJJHCSIVDUUJNGK-UHFFFAOYSA-N
MW463.35 g/mol
LogP2.81
Rot. Bonds4

About [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 6737075) has the molecular formula C16H16BrFN2O4S2 and a molecular weight of 463.35 g/mol. Its IUPAC name is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID6737075
Molecular FormulaC16H16BrFN2O4S2
Molecular Weight463.35 g/mol
Exact Mass461.97
IUPAC Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1F
InChIInChI=1S/C16H16BrFN2O4S2/c1-24-13-3-2-11(10-12(13)18)16(21)19-6-8-20(9-7-19)26(22,23)15-5-4-14(17)25-15/h2-5,10H,6-9H2,1H3
InChIKeyJJHCSIVDUUJNGK-UHFFFAOYSA-N
XLogP2.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
4-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810353
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 41275187
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27768598
(5-bromothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852671
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 112823147
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine
CID 3366921
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 6737075) is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1F.
What is the InChIKey of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is JJHCSIVDUUJNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O4S2/c1-24-13-3-2-11(10-12(13)18)16(21)19-6-8-20(9-7-19)26(22,23)15-5-4-14(17)25-15/h2-5,10H,6-9H2,1H3.
What are the key properties of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 463.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 6737075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).