1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone

C17H19BrN2O3S2 — CID 17145704

IUPAC1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H19BrN2O3S2/c1-13-2-4-14(5-3-13)12-16(21)19-8-10-20(11-9-19)25(22,23)17-7-6-15(18)24-17/h2-7H,8-12H2,1H3
InChIKeyZGJCWPWOGMHLIF-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.89
Rot. Bonds4

About 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 17145704) has the molecular formula C17H19BrN2O3S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID17145704
Molecular FormulaC17H19BrN2O3S2
Molecular Weight443.39 g/mol
Exact Mass442.00
IUPAC Name1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H19BrN2O3S2/c1-13-2-4-14(5-3-13)12-16(21)19-8-10-20(11-9-19)25(22,23)17-7-6-15(18)24-17/h2-7H,8-12H2,1H3
InChIKeyZGJCWPWOGMHLIF-UHFFFAOYSA-N
XLogP2.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine
CID 9442908
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 55630970
2-(4-chlorophenyl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 18273497
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55774135
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705093
1-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 110364906
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone (CID 17145704) is 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is ZGJCWPWOGMHLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S2/c1-13-2-4-14(5-3-13)12-16(21)19-8-10-20(11-9-19)25(22,23)17-7-6-15(18)24-17/h2-7H,8-12H2,1H3.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 443.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 17145704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).