[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C22H28BrN3O3S2 — CID 15989613

IUPAC[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)CC2)c1C
InChIInChI=1S/C22H28BrN3O3S2/c1-16-5-3-7-19(17(16)2)24-11-13-25(14-12-24)22(27)18-6-4-10-26(15-18)31(28,29)21-9-8-20(23)30-21/h3,5,7-9,18H,4,6,10-15H2,1-2H3
InChIKeyNOISTBZBSKDTMG-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.88
Rot. Bonds4

About [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 15989613) has the molecular formula C22H28BrN3O3S2 and a molecular weight of 526.52 g/mol. Its IUPAC name is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID15989613
Molecular FormulaC22H28BrN3O3S2
Molecular Weight526.52 g/mol
Exact Mass525.08
IUPAC Name[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)CC2)c1C
InChIInChI=1S/C22H28BrN3O3S2/c1-16-5-3-7-19(17(16)2)24-11-13-25(14-12-24)22(27)18-6-4-10-26(15-18)31(28,29)21-9-8-20(23)30-21/h3,5,7-9,18H,4,6,10-15H2,1-2H3
InChIKeyNOISTBZBSKDTMG-UHFFFAOYSA-N
XLogP3.88
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 15989613) is [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)CC2)c1C.
What is the InChIKey of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is NOISTBZBSKDTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3S2/c1-16-5-3-7-19(17(16)2)24-11-13-25(14-12-24)22(27)18-6-4-10-26(15-18)31(28,29)21-9-8-20(23)30-21/h3,5,7-9,18H,4,6,10-15H2,1-2H3.
What are the key properties of [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 526.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 15989613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).