(4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

C12H17BrN2O3S2 — CID 1247224

IUPAC(4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCCc1sc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1Br
InChIInChI=1S/C12H17BrN2O3S2/c1-3-10-9(13)8-11(19-10)12(16)14-4-6-15(7-5-14)20(2,17)18/h8H,3-7H2,1-2H3
InChIKeyFKYIMUJYINOMBS-UHFFFAOYSA-N
MW381.32 g/mol
LogP1.79
Rot. Bonds3

About (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

(4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 1247224) has the molecular formula C12H17BrN2O3S2 and a molecular weight of 381.32 g/mol. Its IUPAC name is (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID1247224
Molecular FormulaC12H17BrN2O3S2
Molecular Weight381.32 g/mol
Exact Mass379.99
IUPAC Name(4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCCc1sc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1Br
InChIInChI=1S/C12H17BrN2O3S2/c1-3-10-9(13)8-11(19-10)12(16)14-4-6-15(7-5-14)20(2,17)18/h8H,3-7H2,1-2H3
InChIKeyFKYIMUJYINOMBS-UHFFFAOYSA-N
XLogP1.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Ethylsulfonylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 770531
1-(Methylsulfonyl)-4-[(5-methyl-3-thienyl)carbonyl]piperazine
CID 1245404
4-bromo-5-ethyl-N-(1-methyl-4-piperidinyl)-2-thiophenecarboxamide
CID 1247737
(4-Bromo-5-ethylthiophen-2-yl)(4-methyl-1,4-diazepan-1-yl)methanone
CID 6470358
(5-Bromothiophen-2-yl)[4-(phenylsulfonyl)piperazin-1-yl]methanone
CID 1247176
N,N-dimethyl-4-(thiophene-2-carbonyl)piperazine-1-sulfonamide
CID 976572
(5-Bromothiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1245667
(4-Propylsulfonylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 652970
N,N-dimethyl-5-(4-thiomorpholinylcarbonyl)-3-thiophenesulfonamide
CID 27245860
(4,5-Dibromothiophen-2-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 40028351
N-[[1-(5-bromothiophene-2-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 45880363
(4,5-Dibromothiophen-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 47097563

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 1247224) is (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is CCc1sc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1Br.
What is the InChIKey of (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is FKYIMUJYINOMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S2/c1-3-10-9(13)8-11(19-10)12(16)14-4-6-15(7-5-14)20(2,17)18/h8H,3-7H2,1-2H3.
What are the key properties of (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 381.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-ethylthiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 1247224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).