[1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C18H25BrN2O3S — CID 56572001

IUPAC[1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)C2(c3ccc(Br)cc3)CCC2)CC1
InChIInChI=1S/C18H25BrN2O3S/c1-25(23,24)14-13-20-9-11-21(12-10-20)17(22)18(7-2-8-18)15-3-5-16(19)6-4-15/h3-6H,2,7-14H2,1H3
InChIKeyLAYCGTPUKIMJIY-UHFFFAOYSA-N
MW429.38 g/mol
LogP2.06
Rot. Bonds5

About [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

[1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 56572001) has the molecular formula C18H25BrN2O3S and a molecular weight of 429.38 g/mol. Its IUPAC name is [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID56572001
Molecular FormulaC18H25BrN2O3S
Molecular Weight429.38 g/mol
Exact Mass428.08
IUPAC Name[1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)C2(c3ccc(Br)cc3)CCC2)CC1
InChIInChI=1S/C18H25BrN2O3S/c1-25(23,24)14-13-20-9-11-21(12-10-20)17(22)18(7-2-8-18)15-3-5-16(19)6-4-15/h3-6H,2,7-14H2,1H3
InChIKeyLAYCGTPUKIMJIY-UHFFFAOYSA-N
XLogP2.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

1-[4-[1-(4-bromophenyl)cyclobutanecarbonyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55566412
1-[4-[1-(4-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 31782032
[1-(4-bromophenyl)cyclopropyl]-piperidin-1-ylmethanone
CID 60715919
2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 56572168
[1-(4-bromophenyl)cyclobutyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55685500
(4-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclobutyl]methanone
CID 119375691
[1-(4-bromophenyl)cyclobutyl]-(4-methoxypiperidin-1-yl)methanone
CID 55555458
[1-(4-bromophenyl)cyclobutyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562761
[1-(4-bromophenyl)cyclobutyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 112812751
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
2-[1-[1-(4-bromophenyl)cyclopentanecarbonyl]piperidin-4-yl]acetic acid
CID 119177843
[1-(4-bromophenyl)cyclopropyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 134026118

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 56572001) is [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CS(=O)(=O)CCN1CCN(C(=O)C2(c3ccc(Br)cc3)CCC2)CC1.
What is the InChIKey of [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is LAYCGTPUKIMJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3S/c1-25(23,24)14-13-20-9-11-21(12-10-20)17(22)18(7-2-8-18)15-3-5-16(19)6-4-15/h3-6H,2,7-14H2,1H3.
What are the key properties of [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
[1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 429.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56572001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).