[4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone

C16H16BrFN2O3S2 — CID 166234359

IUPAC[4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1sc(Br)cc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H16BrFN2O3S2/c1-11-14(10-15(17)24-11)25(22,23)20-8-6-19(7-9-20)16(21)12-2-4-13(18)5-3-12/h2-5,10H,6-9H2,1H3
InChIKeyWAIINVITWGPZHI-UHFFFAOYSA-N
MW447.35 g/mol
LogP3.10
Rot. Bonds3

About [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone

[4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 166234359) has the molecular formula C16H16BrFN2O3S2 and a molecular weight of 447.35 g/mol. Its IUPAC name is [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
PubChem CID166234359
Molecular FormulaC16H16BrFN2O3S2
Molecular Weight447.35 g/mol
Exact Mass445.98
IUPAC Name[4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1sc(Br)cc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H16BrFN2O3S2/c1-11-14(10-15(17)24-11)25(22,23)20-8-6-19(7-9-20)16(21)12-2-4-13(18)5-3-12/h2-5,10H,6-9H2,1H3
InChIKeyWAIINVITWGPZHI-UHFFFAOYSA-N
XLogP3.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 9239681
4-(4-fluorobenzoyl)piperazine-1-sulfonamide
CID 60734135
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 9277342
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
4-bromo-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidine
CID 80672715
(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 78870369
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 41275187
(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
CID 171154784
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963191

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone (CID 166234359) is [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone is Cc1sc(Br)cc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is WAIINVITWGPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O3S2/c1-11-14(10-15(17)24-11)25(22,23)20-8-6-19(7-9-20)16(21)12-2-4-13(18)5-3-12/h2-5,10H,6-9H2,1H3.
What are the key properties of [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone?
[4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 447.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 166234359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).